*> CHARMM22 All-Hydrogen Topology File for Proteins and Lipids <<
*>>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<
*>>>>>>>>>>>>>>>>>>>>>>   July 2004    <<<<<<<<<<<<<<<<<<<<<<<<<<
* All comments to ADM jr. via the CHARMM web site: www.charmm.org
*               parameter set discussion forum
*
31  1

! references
!
!PROTEINS
!
!MacKerell, A.D., Jr,. Feig, M., Brooks, C.L., III, Extending the
!treatment of backbone energetics in protein force fields: limitations
!of gas-phase quantum mechanics in reproducing protein conformational
!distributions in molecular dynamics simulations, Journal of
!Computational Chemistry, 25: 1400-1415, 2004.
!
!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M.  All-atom
!empirical potential for molecular modeling and dynamics Studies of
!proteins.  Journal of Physical Chemistry B, 1998, 102, 3586-3616.
!
!IONS (see lipid and nucleic acid topology and parameter files for
!additional ions
!
!ZINC
!
!Roland H. Stote and Martin Karplus, Zinc Binding in Proteins and
!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS:
!Structure, Function, and Genetics 23:12-31 (1995)
!

MASS     1 H      1.00800 H ! polar H
MASS     2 HC     1.00800 H ! N-ter H
MASS     3 HA     1.00800 H ! nonpolar H
MASS     4 HT     1.00800 H ! TIPS3P WATER HYDROGEN
MASS     5 HP     1.00800 H ! aromatic H
MASS     6 HB     1.00800 H ! backbone H
MASS     7 HR1    1.00800 H ! his he1, (+) his HG,HD2
MASS     8 HR2    1.00800 H ! (+) his HE1
MASS     9 HR3    1.00800 H ! neutral his HG, HD2
MASS    10 HS     1.00800 H ! thiol hydrogen
MASS    11 HE1    1.00800 H ! for alkene; RHC=CR
MASS    12 HE2    1.00800 H ! for alkene; H2C=CR
MASS    13 HA1    1.00800 H ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS    14 HA2    1.00800 H ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS    15 HA3    1.00800 H ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS    16 HF1    1.00800 H ! Aliphatic H on fluorinated C (see toppar_all22_prot_fluoro_alkanes.str)
MASS    17 HF2    1.00800 H ! Aliphatic H on fluorinated C (see toppar_all22_prot_fluoro_alkanes.str)
MASS    20 C     12.01100 C ! carbonyl C, peptide backbone
MASS    21 CA    12.01100 C ! aromatic C
MASS    22 CT1   12.01100 C ! aliphatic sp3 C for CH
MASS    23 CT2   12.01100 C ! aliphatic sp3 C for CH2
MASS    24 CT3   12.01100 C ! aliphatic sp3 C for CH3
MASS    25 CPH1  12.01100 C ! his CG and CD2 carbons
MASS    26 CPH2  12.01100 C ! his CE1 carbon
MASS    27 CPT   12.01100 C ! trp C between rings
MASS    28 CY    12.01100 C ! TRP C in pyrrole ring
MASS    29 CP1   12.01100 C ! tetrahedral C (proline CA)
MASS    30 CP2   12.01100 C ! tetrahedral C (proline CB/CG)
MASS    31 CP3   12.01100 C ! tetrahedral C (proline CD)
MASS    32 CC    12.01100 C ! carbonyl C, asn,asp,gln,glu,cter,ct2
MASS    33 CD    12.01100 C ! carbonyl C, pres aspp,glup,ct1
MASS    34 CPA   12.01100 C ! heme alpha-C
MASS    35 CPB   12.01100 C ! heme beta-C
MASS    36 CPM   12.01100 C ! heme meso-C
MASS    37 CM    12.01100 C ! heme CO carbon
MASS    38 CS    12.01100 C ! thiolate carbon
MASS    39 CE1   12.01100 C ! for alkene; RHC=CR
MASS    40 CE2   12.01100 C ! for alkene; H2C=CR
MASS    41 CST   12.01100 C ! CO2 carbon 
MASS    42 CT    12.01100 C ! aliphatic sp3 C, new LJ params, no hydrogens (see toppar_all22_prot_aliphatic_c27.str)
MASS    43 CT1x  12.01100 C ! aliphatic sp3 C for CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS    44 CT2x  12.01100 C ! aliphatic sp3 C for CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS    45 CT3x  12.01100 C ! aliphatic sp3 C for CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
MASS    46 CN    12.01100 C ! C for cyano group (see toppar_all22_prot_pyridines.str)
MASS    47 CAP   12.01100 C ! aromatic C for pyrimidines (see toppar_all22_prot_pyridines.str)
MASS    48 COA   12.01100 C ! carbonyl C for pyrimidines (see toppar_all22_prot_pyridines.str)
MASS    49 C3    12.01100 C ! cyclopropyl carbon
MASS    50 N     14.00700 N ! proline N
MASS    51 NR1   14.00700 N ! neutral his protonated ring nitrogen
MASS    52 NR2   14.00700 N ! neutral his unprotonated ring nitrogen
MASS    53 NR3   14.00700 N ! charged his ring nitrogen
MASS    54 NH1   14.00700 N ! peptide nitrogen
MASS    55 NH2   14.00700 N ! amide nitrogen
MASS    56 NH3   14.00700 N ! ammonium nitrogen
MASS    57 NC2   14.00700 N ! guanidinium nitroogen
MASS    58 NY    14.00700 N ! TRP N in pyrrole ring
MASS    59 NP    14.00700 N ! Proline ring NH2+ (N-terminal)
MASS    60 NPH   14.00700 N ! heme pyrrole N
MASS    61 NC    14.00700 N ! N for cyano group (see toppar_all22_prot_pyridines.str)
MASS    70 O     15.99900 O ! carbonyl oxygen
MASS    71 OB    15.99900 O ! carbonyl oxygen in acetic acid
MASS    72 OC    15.99900 O ! carboxylate oxygen
MASS    73 OH1   15.99900 O ! hydroxyl oxygen
MASS    74 OS    15.99940 O ! ester oxygen
MASS    75 OT    15.99940 O ! TIPS3P WATER OXYGEN
MASS    76 OM    15.99900 O ! heme CO/O2 oxygen
MASS    77 OST   15.99900 O ! CO2 oxygen
MASS    78 OCA   15.99900 O ! carbonyl O for pyrimidines (see toppar_all22_prot_pyridines.str)
MASS    81 S     32.06000 S ! sulphur
MASS    82 SM    32.06000 S ! sulfur C-S-S-C type
MASS    83 SS    32.06000 S ! thiolate sulfur
MASS    85 HE     4.00260 HE ! helium
MASS    86 NE    20.17970 NE ! neon
MASS    87 CF1   12.01100 C ! monofluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
MASS    88 CF2   12.01100 C ! difluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
MASS    89 CF3   12.01100 C ! trifluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
MASS    90 FE    55.84700 Fe ! heme iron 56
MASS    91 CLAL  35.45300 CL ! Chlorine Atom (see toppar_all22_prot_aldehydes.str)
MASS    92 FA    18.99800 F ! aromatic flourine (see toppar_all22_prot_pyridines.str)
MASS    93 F1    18.99800 F ! Fluorine, monofluoro (see toppar_all22_prot_fluoro_alkanes.str)
MASS    94 F2    18.99800 F ! Fluorine, difluoro (see toppar_all22_prot_fluoro_alkanes.str)
MASS    95 F3    18.99800 F ! Fluorine, trifluoro (see toppar_all22_prot_fluoro_alkanes.str)
MASS    99 DUM    0.00000 H ! dummy atom
!lipid section
MASS 101    HL    1.008000 H ! polar H (equivalent to protein H)
MASS 102    HCL   1.008000 H ! charged H for PE (equivalent to protein HC)
!MASS 103    HT    1.008000 H ! TIPS3P WATER HYDROGEN
MASS 104    HOL   1.008000 H ! Nucleic acid phosphate hydroxyl proton
MASS 105    HAL1  1.008000 H ! alphatic proton
MASS 106    HAL2  1.008000 H ! alphatic proton
MASS 107    HAL3  1.008000 H ! alphatic proton
MASS 108    HEL1  1.008000 H ! for alkene; RHC=CR
MASS 109    HEL2  1.008000 H ! for alkene; H2C=CR
MASS 120    CL   12.011000 C ! carbonyl C (acetic acid/methyl acetate)
MASS 121    CTL1 12.011000 C ! sp3 carbon with 1 H  (-CH1-)
MASS 122    CTL2 12.011000 C ! carbon of methylene group (-CH2-)
MASS 123    CTL3 12.011000 C ! carbon of methyl group (-CH3)
MASS 124    CTL5 12.011000 C ! carbon of methyl group (-CH3) for tetramethylammonium
MASS 125    CEL1 12.011000 C ! for alkene; RHC=CR
MASS 126    CEL2 12.011000 C ! for alkene; H2C=CR
MASS 140    NTL  14.007000 N ! ammonium nitrogen
MASS 141    NH3L 14.007000 N ! nitrogen phosphatidylethanolamine
MASS 160    OBL  15.999400 O ! acetic acid carboxyl oxygen (e. to protein OB)
MASS 161    OCL  15.999400 O ! acetate oxygen
!MASS 162    OT   15.999400 O ! TIPS3P WATER OXYGEN
MASS 163    OSL  15.999400 O ! Nucleic acid phosphate ester oxygen
MASS 164    O2L  15.999400 O ! Nucleic acid =O in phosphate or sulfate
MASS 165    OHL  15.999400 O ! Nucleic acid phosphate hydroxyl oxygen
MASS 180    PL   30.974000 P ! phosphorus
MASS 185    SL   32.060000 S ! Sulfate sulfur
MASS   190 SOD  22.989770 NA ! Sodium Ion
MASS   191 MG   24.305000 MG ! Magnesium Ion
MASS   192 POT  39.102000 K  ! Potassium Ion! check masses
MASS   193 CES 132.900000 CS ! Cesium Ion
MASS   194 CAL  40.080000 CA ! Calcium Ion
MASS   195 CLA  35.450000 CL ! Chloride Ion
MASS   196 ZN   65.370000 ZN ! zinc (II) cation
!the following masses must be added to the parent RTF for retinol/al
MASS   212 CC1A  12.01100 C ! alkene conjugation
MASS   213 CC1B  12.01100 C ! alkene conjugation
MASS   214 CC2   12.01100 C ! alkene conjugation
MASS   220 NS1   14.00700 N ! N for deprotonated Schiff's base
MASS   221 NS2   14.00700 N ! N for protonated Schiff's base

DECL -CA  
DECL -C  
DECL -O  
DECL +N  
DECL +HN  
DECL +CA  
DEFA FIRS NTER LAST CTER   
AUTO ANGLES DIHE   

RESI ALA          0.00
GROUP   
ATOM N    NH1    -0.47  !     |
ATOM HN   H       0.31  !  HN-N
ATOM CA   CT1     0.07  !     |     HB1
ATOM HA   HB      0.09  !     |    /
GROUP                   !  HA-CA--CB-HB2
ATOM CB   CT3    -0.27  !     |    \
ATOM HB1  HA      0.09  !     |     HB3
ATOM HB2  HA      0.09  !   O=C
ATOM HB3  HA      0.09  !     |
GROUP                   !
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA  N  HN  N  CA  
BOND C  CA  C  +N  CA HA  CB HB1  CB HB2  CB HB3 
DOUBLE O  C 
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3551 126.4900  180.0000 115.4200  0.9996
IC -C   N    CA   C     1.3551 126.4900  180.0000 114.4400  1.5390
IC N    CA   C    +N    1.4592 114.4400  180.0000 116.8400  1.3558
IC +N   CA   *C   O     1.3558 116.8400  180.0000 122.5200  1.2297
IC CA   C    +N   +CA   1.5390 116.8400  180.0000 126.7700  1.4613
IC N    C    *CA  CB    1.4592 114.4400  123.2300 111.0900  1.5461
IC N    C    *CA  HA    1.4592 114.4400 -120.4500 106.3900  1.0840
IC C    CA   CB   HB1   1.5390 111.0900  177.2500 109.6000  1.1109
IC HB1  CA   *CB  HB2   1.1109 109.6000  119.1300 111.0500  1.1119
IC HB1  CA   *CB  HB3   1.1109 109.6000 -119.5800 111.6100  1.1114

RESI ARG          1.00
GROUP   
ATOM N    NH1    -0.47  !     |                      HH11
ATOM HN   H       0.31  !  HN-N                       |
ATOM CA   CT1     0.07  !     |   HB1 HG1 HD1 HE     NH1-HH12
ATOM HA   HB      0.09  !     |   |   |   |   |    //(+)  
GROUP                   !  HA-CA--CB--CG--CD--NE--CZ
ATOM CB   CT2    -0.18  !     |   |   |   |         \
ATOM HB1  HA      0.09  !     |   HB2 HG2 HD2        NH2-HH22
ATOM HB2  HA      0.09  !   O=C                       |
GROUP                   !     |                      HH21
ATOM CG   CT2    -0.18
ATOM HG1  HA      0.09
ATOM HG2  HA      0.09
GROUP   
ATOM CD   CT2     0.20
ATOM HD1  HA      0.09
ATOM HD2  HA      0.09
ATOM NE   NC2    -0.70
ATOM HE   HC      0.44
ATOM CZ   C       0.64
ATOM NH1  NC2    -0.80
ATOM HH11 HC      0.46
ATOM HH12 HC      0.46
ATOM NH2  NC2    -0.80
ATOM HH21 HC      0.46
ATOM HH22 HC      0.46
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA  CG  CB  CD CG  NE CD  CZ NE   
BOND NH2 CZ  N  HN  N  CA   
BOND C   CA  C  +N  CA HA  CB HB1   
BOND CB  HB2 CG  HG1 CG HG2 CD HD1 CD HD2   
BOND NE  HE  NH1 HH11  NH1 HH12  NH2 HH21  NH2 HH22 
DOUBLE O  C    CZ  NH1  
IMPR N  -C  CA  HN   C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
IMPR CZ NH1 NH2 NE
DONOR HN N   
DONOR HE NE   
DONOR HH11 NH1   
DONOR HH12 NH1   
DONOR HH21 NH2   
DONOR HH22 NH2   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3496 122.4500  180.0000 116.6700  0.9973
IC -C   N    CA   C     1.3496 122.4500  180.0000 109.8600  1.5227
IC N    CA   C    +N    1.4544 109.8600  180.0000 117.1200  1.3511
IC +N   CA   *C   O     1.3511 117.1200  180.0000 121.4000  1.2271
IC CA   C    +N   +CA   1.5227 117.1200  180.0000 124.6700  1.4565
IC N    C    *CA  CB    1.4544 109.8600  123.6400 112.2600  1.5552
IC N    C    *CA  HA    1.4544 109.8600 -117.9300 106.6100  1.0836
IC N    CA   CB   CG    1.4544 110.7000  180.0000 115.9500  1.5475
IC CG   CA   *CB  HB1   1.5475 115.9500  120.0500 106.4000  1.1163
IC CG   CA   *CB  HB2   1.5475 115.9500 -125.8100 109.5500  1.1124
IC CA   CB   CG   CD    1.5552 115.9500  180.0000 114.0100  1.5384
IC CD   CB   *CG  HG1   1.5384 114.0100  125.2000 108.5500  1.1121
IC CD   CB   *CG  HG2   1.5384 114.0100 -120.3000 108.9600  1.1143
IC CB   CG   CD   NE    1.5475 114.0100  180.0000 107.0900  1.5034
IC NE   CG   *CD  HD1   1.5034 107.0900  120.6900 109.4100  1.1143
IC NE   CG   *CD  HD2   1.5034 107.0900 -119.0400 111.5200  1.1150
IC CG   CD   NE   CZ    1.5384 107.0900  180.0000 123.0500  1.3401
IC CZ   CD   *NE  HE    1.3401 123.0500  180.0000 113.1400  1.0065
IC CD   NE   CZ   NH1   1.5034 123.0500  180.0000 118.0600  1.3311
IC NE   CZ   NH1  HH11  1.3401 118.0600 -178.2800 120.6100  0.9903
IC HH11 CZ   *NH1 HH12  0.9903 120.6100  171.1900 116.2900  1.0023
IC NH1  NE   *CZ  NH2   1.3311 118.0600  178.6400 122.1400  1.3292
IC NE   CZ   NH2  HH21  1.3401 122.1400 -174.1400 119.9100  0.9899
IC HH21 CZ   *NH2 HH22  0.9899 119.9100  166.1600 116.8800  0.9914 

RESI ASN          0.00
GROUP   
ATOM N    NH1    -0.47  !     |       
ATOM HN   H       0.31  !  HN-N       
ATOM CA   CT1     0.07  !     |   HB1 OD1    HD21 (cis to OD1)
ATOM HA   HB      0.09  !     |   |   ||    /
GROUP                   !  HA-CA--CB--CG--ND2
ATOM CB   CT2    -0.18  !     |   |         \
ATOM HB1  HA      0.09  !     |   HB2        HD22 (trans to OD1)
ATOM HB2  HA      0.09  !   O=C           
GROUP                   !     |           
ATOM CG   CC      0.55
ATOM OD1  O      -0.55
GROUP   
ATOM ND2  NH2    -0.62
ATOM HD21 H       0.32
ATOM HD22 H       0.30
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA  CG CB   ND2 CG   
BOND N  HN  N  CA   C   CA    C +N   
BOND CA HA  CB HB1  CB  HB2  ND2 HD21  ND2 HD22 
DOUBLE C  O   CG  OD1  
IMPR N   -C  CA   HN    C   CA +N   O   
IMPR CG  ND2 CB   OD1   CG  CB ND2  OD1   
IMPR ND2 CG  HD21 HD22  ND2 CG HD22 HD21   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HD21 ND2   
DONOR HD22 ND2   
ACCEPTOR OD1 CG   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3480 124.0500  180.0000 114.4900  0.9992
IC -C   N    CA   C     1.3480 124.0500  180.0000 105.2300  1.5245
IC N    CA   C    +N    1.4510 105.2300  180.0000 117.3800  1.3467
IC +N   CA   *C   O     1.3467 117.3800  180.0000 120.3200  1.2282
IC CA   C    +N   +CA   1.5245 117.3800  180.0000 124.8800  1.4528
IC N    C    *CA  CB    1.4510 105.2300  121.1800 113.0400  1.5627
IC N    C    *CA  HA    1.4510 105.2300 -115.5200 107.6300  1.0848
IC N    CA   CB   CG    1.4510 110.9100  180.0000 114.3000  1.5319
IC CG   CA   *CB  HB1   1.5319 114.3000  119.1700 107.8200  1.1120
IC CG   CA   *CB  HB2   1.5319 114.3000 -123.7400 110.3400  1.1091
IC CA   CB   CG   OD1   1.5627 114.3000  180.0000 122.5600  1.2323
IC OD1  CB   *CG  ND2   1.2323 122.5600 -179.1900 116.1500  1.3521
IC CB   CG   ND2  HD21  1.5319 116.1500 -179.2600 117.3500  0.9963
IC HD21 CG   *ND2 HD22  0.9963 117.3500  178.0200 120.0500  0.9951

RESI ASP         -1.00
GROUP   
ATOM N    NH1    -0.47  !     |       
ATOM HN   H       0.31  !  HN-N       
ATOM CA   CT1     0.07  !     |   HB1   OD1
ATOM HA   HB      0.09  !     |   |    //
GROUP                   !  HA-CA--CB--CG
ATOM CB   CT2    -0.28  !     |   |    \
ATOM HB1  HA      0.09  !     |   HB2   OD2(-)
ATOM HB2  HA      0.09  !   O=C           
ATOM CG   CC      0.62  !     |           
ATOM OD1  OC     -0.76
ATOM OD2  OC     -0.76
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA  CG CB  OD2 CG   
BOND N  HN  N  CA   C   CA  C +N   
BOND CA HA  CB HB1  CB HB2   
DOUBLE  O   C   CG  OD1
IMPR N   -C CA  HN  C CA +N O   
!IMPR OD1 CB OD2 CG
IMPR CG  CB OD2 OD1
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR OD1 CG   
ACCEPTOR OD2 CG   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3465 125.3100  180.0000 112.9400  0.9966
IC -C   N    CA   C     1.3465 125.3100  180.0000 105.6300  1.5315
IC N    CA   C    +N    1.4490 105.6300  180.0000 117.0600  1.3478
IC +N   CA   *C   O     1.3478 117.0600  180.0000 120.7100  1.2330
IC CA   C    +N   +CA   1.5315 117.0600  180.0000 125.3900  1.4484
IC N    C    *CA  CB    1.4490 105.6300  122.3300 114.1000  1.5619
IC N    C    *CA  HA    1.4490 105.6300 -116.4000 106.7700  1.0841
IC N    CA   CB   CG    1.4490 111.1000  180.0000 112.6000  1.5218
IC CG   CA   *CB  HB1   1.5218 112.6000  119.2200 109.2300  1.1086
IC CG   CA   *CB  HB2   1.5218 112.6000 -121.6100 110.6400  1.1080
IC CA   CB   CG   OD1   1.5619 112.6000  180.0000 117.9900  1.2565
IC OD1  CB   *CG  OD2   1.2565 117.9900 -170.2300 117.7000  1.2541

RESI CYS          0.00
GROUP   
ATOM N    NH1    -0.47  !     |       
ATOM HN   H       0.31  !  HN-N       
ATOM CA   CT1     0.07  !     |   HB1
ATOM HA   HB      0.09  !     |   |  
GROUP                   !  HA-CA--CB--SG
ATOM CB   CT2    -0.11  !     |   |     \
ATOM HB1  HA      0.09  !     |   HB2    HG1
ATOM HB2  HA      0.09  !   O=C           
ATOM SG   S      -0.23  !     |           
ATOM HG1  HS      0.16
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA   SG CB   N HN  N  CA   
BOND C  CA   C +N  CA HA  CB HB1   
BOND CB HB2  SG HG1
DOUBLE O  C   
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HG1 SG   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3479 123.9300  180.0000 114.7700  0.9982
IC -C   N    CA   C     1.3479 123.9300  180.0000 105.8900  1.5202
IC N    CA   C    +N    1.4533 105.8900  180.0000 118.3000  1.3498
IC +N   CA   *C   O     1.3498 118.3000  180.0000 120.5900  1.2306
IC CA   C    +N   +CA   1.5202 118.3000  180.0000 124.5000  1.4548
IC N    C    *CA  CB    1.4533 105.8900  121.7900 111.9800  1.5584
IC N    C    *CA  HA    1.4533 105.8900 -116.3400 107.7100  1.0837
IC N    CA   CB   SG    1.4533 111.5600  180.0000 113.8700  1.8359
IC SG   CA   *CB  HB1   1.8359 113.8700  119.9100 107.2400  1.1134
IC SG   CA   *CB  HB2   1.8359 113.8700 -125.3200 109.8200  1.1124
IC CA   CB   SG   HG1   1.5584 113.8700  176.9600  97.1500  1.3341

RESI GLN          0.00
GROUP   
ATOM N    NH1    -0.47  !     |          
ATOM HN   H       0.31  !  HN-N          
ATOM CA   CT1     0.07  !     |   HB1 HG1 OE1   HE21 (cis to OE1)
ATOM HA   HB      0.09  !     |   |   |   ||    /
GROUP                   !  HA-CA--CB--CG--CD--NE2
ATOM CB   CT2    -0.18  !     |   |   |         \
ATOM HB1  HA      0.09  !     |   HB2 HG2       HE22 (trans to OE1)
ATOM HB2  HA      0.09  !   O=C          
GROUP                   !     |          
ATOM CG   CT2    -0.18
ATOM HG1  HA      0.09
ATOM HG2  HA      0.09
GROUP   
ATOM CD   CC      0.55
ATOM OE1  O      -0.55
GROUP   
ATOM NE2  NH2    -0.62
ATOM HE21 H       0.32
ATOM HE22 H       0.30
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA  CG  CB   CD  CG   NE2 CD   
BOND N  HN  N   CA   C   CA   
BOND C  +N  CA  HA   CB  HB1  CB  HB2  CG HG1   
BOND CG HG2 NE2 HE21 NE2 HE22   
DOUBLE O  C    CD  OE1  
IMPR N   -C  CA   HN    C   CA +N   O   
IMPR CD  NE2 CG   OE1   CD  CG NE2  OE1   
IMPR NE2 CD  HE21 HE22  NE2 CD HE22 HE21   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HE21 NE2   
DONOR HE22 NE2   
ACCEPTOR OE1 CD   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3477 123.9300  180.0000 114.4500  0.9984
IC -C   N    CA   C     1.3477 123.9300  180.0000 106.5700  1.5180
IC N    CA   C    +N    1.4506 106.5700  180.0000 117.7200  1.3463
IC +N   CA   *C   O     1.3463 117.7200  180.0000 120.5900  1.2291
IC CA   C    +N   +CA   1.5180 117.7200  180.0000 124.3500  1.4461
IC N    C    *CA  CB    1.4506 106.5700  121.9100 111.6800  1.5538
IC N    C    *CA  HA    1.4506 106.5700 -116.8200 107.5300  1.0832
IC N    CA   CB   CG    1.4506 111.4400  180.0000 115.5200  1.5534
IC CG   CA   *CB  HB1   1.5534 115.5200  120.9300 106.8000  1.1147
IC CG   CA   *CB  HB2   1.5534 115.5200 -124.5800 109.3400  1.1140
IC CA   CB   CG   CD    1.5538 115.5200  180.0000 112.5000  1.5320
IC CD   CB   *CG  HG1   1.5320 112.5000  118.6900 110.4100  1.1112
IC CD   CB   *CG  HG2   1.5320 112.5000 -121.9100 110.7400  1.1094
IC CB   CG   CD   OE1   1.5534 112.5000  180.0000 121.5200  1.2294
IC OE1  CG   *CD  NE2   1.2294 121.5200  179.5700 116.8400  1.3530
IC CG   CD   NE2  HE21  1.5320 116.8400 -179.7200 116.8600  0.9959
IC HE21 CD   *NE2 HE22  0.9959 116.8600 -178.9100 119.8300  0.9943

RESI GLU         -1.00
GROUP   
ATOM N    NH1    -0.47  !     |          
ATOM HN   H       0.31  !  HN-N          
ATOM CA   CT1     0.07  !     |   HB1 HG1   OE1
ATOM HA   HB      0.09  !     |   |   |    //
GROUP                   !  HA-CA--CB--CG--CD
ATOM CB   CT2    -0.18  !     |   |   |    \
ATOM HB1  HA      0.09  !     |   HB2 HG2   OE2(-)
ATOM HB2  HA      0.09  !   O=C          
GROUP                   !     |          
ATOM CG   CT2    -0.28
ATOM HG1  HA      0.09
ATOM HG2  HA      0.09
ATOM CD   CC      0.62
ATOM OE1  OC     -0.76
ATOM OE2  OC     -0.76
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA  CG CB  CD CG  OE2 CD   
BOND N  HN  N  CA C   CA   
BOND C  +N  CA HA  CB HB1 CB  HB2 CG  HG1   
BOND CG HG2  
DOUBLE O  C   CD  OE1 
IMPR N   -C CA  HN  C CA +N O   
IMPR CD CG OE2 OE1
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR OE1 CD   
ACCEPTOR OE2 CD   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3471 124.4500  180.0000 113.9900  0.9961
IC -C   N    CA   C     1.3471 124.4500  180.0000 107.2700  1.5216
IC N    CA   C    +N    1.4512 107.2700  180.0000 117.2500  1.3501
IC +N   CA   *C   O     1.3501 117.2500  180.0000 121.0700  1.2306
IC CA   C    +N   +CA   1.5216 117.2500  180.0000 124.3000  1.4530
IC N    C    *CA  CB    1.4512 107.2700  121.9000 111.7100  1.5516
IC N    C    *CA  HA    1.4512 107.2700 -118.0600 107.2600  1.0828
IC N    CA   CB   CG    1.4512 111.0400  180.0000 115.6900  1.5557
IC CG   CA   *CB  HB1   1.5557 115.6900  121.2200 108.1600  1.1145
IC CG   CA   *CB  HB2   1.5557 115.6900 -123.6500 109.8100  1.1131
IC CA   CB   CG   CD    1.5516 115.6900  180.0000 115.7300  1.5307
IC CD   CB   *CG  HG1   1.5307 115.7300  117.3800 109.5000  1.1053
IC CD   CB   *CG  HG2   1.5307 115.7300 -121.9600 111.0000  1.1081
IC CB   CG   CD   OE1   1.5557 115.7300  180.0000 114.9900  1.2590
IC OE1  CG   *CD  OE2   1.2590 114.9900 -179.1000 120.0800  1.2532

RESI GLY          0.00
GROUP   
ATOM N    NH1    -0.47  !     |
ATOM HN   H       0.31  !     N-H
ATOM CA   CT2    -0.02  !     |  
ATOM HA1  HB      0.09  !     |  
ATOM HA2  HB      0.09  ! HA1-CA-HA2
GROUP                   !     |  
ATOM C    C       0.51  !     |  
ATOM O    O      -0.51  !     C=O
                        !     |
BOND N HN  N  CA  C CA   
BOND C +N  CA HA1 CA HA2  
DOUBLE O  C 
IMPR N -C  CA HN  C CA   +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3475 122.8200  180.0000 115.6200  0.9992
IC -C   N    CA   C     1.3475 122.8200  180.0000 108.9400  1.4971
IC N    CA   C    +N    1.4553 108.9400  180.0000 117.6000  1.3479
IC +N   CA   *C   O     1.3479 117.6000  180.0000 120.8500  1.2289
IC CA   C    +N   +CA   1.4971 117.6000  180.0000 124.0800  1.4560
IC N    C    *CA  HA1   1.4553 108.9400  117.8600 108.0300  1.0814
IC N    C    *CA  HA2   1.4553 108.9400 -118.1200 107.9500  1.0817
PATCHING FIRS GLYP   

RESI HSD          0.00  ! neutral HIS, proton on ND1
GROUP   
ATOM N    NH1    -0.47  !     |          HD1    HE1
ATOM HN   H       0.31  !  HN-N           |     /
ATOM CA   CT1     0.07  !     |   HB1    ND1--CE1
ATOM HA   HB      0.09  !     |   |     /      ||
GROUP                   !  HA-CA--CB--CG       ||
ATOM CB   CT2    -0.09  !     |   |     \\     ||
ATOM HB1  HA      0.09  !     |   HB2    CD2--NE2
ATOM HB2  HA      0.09  !   O=C           |
ATOM ND1  NR1    -0.36  !     |          HD2
ATOM HD1  H       0.32
ATOM CG   CPH1   -0.05
GROUP   
ATOM CE1  CPH2    0.25
ATOM HE1  HR1     0.13
ATOM NE2  NR2    -0.70
ATOM CD2  CPH1    0.22
ATOM HD2  HR3     0.10
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA   CG  CB   ND1 CG   CE1 ND1   
BOND NE2 CD2  N   HN   N   CA   
BOND C   CA   C   +N   CA  HA   CB  HB1   
BOND CB  HB2  ND1 HD1  CD2 HD2  CE1 HE1  
DOUBLE O  C   CG  CD2   CE1  NE2 
IMPR ND1 CG CE1 HD1  CD2 CG  NE2 HD2  CE1 ND1 NE2 HE1   
IMPR ND1 CE1 CG HD1  CD2 NE2 CG  HD2  CE1 NE2 ND1 HE1   
IMPR N   -C  CA HN   C   CA  +N  O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HD1 ND1   
ACCEPTOR NE2   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3475 123.2700  180.0000 115.2100  0.9988
IC -C   N    CA   C     1.3475 123.2700  180.0000 107.7000  1.5166
IC N    CA   C    +N    1.4521 107.7000  180.0000 117.5700  1.3509
IC +N   CA   *C   O     1.3509 117.5700  180.0000 120.2400  1.2273
IC CA   C    +N   +CA   1.5166 117.5700  180.0000 123.7200  1.4545
IC N    C    *CA  CB    1.4521 107.7000  122.4600 109.9900  1.5519
IC N    C    *CA  HA    1.4521 107.7000 -117.4900 107.3700  1.0830
IC N    CA   CB   CG    1.4521 112.1200  180.0000 114.0500  1.5041
IC CG   CA   *CB  HB1   1.5041 114.0500  121.1700 109.0100  1.1118
IC CG   CA   *CB  HB2   1.5041 114.0500 -122.3600 109.5300  1.1121
IC CA   CB   CG   ND1   1.5519 114.0500   90.0000 124.1000  1.3783
IC ND1  CB   *CG  CD2   1.3783 124.1000 -171.2900 129.6000  1.3597
IC CB   CG   ND1  CE1   1.5041 124.1000 -173.2100 107.0300  1.3549
IC CB   CG   CD2  NE2   1.5041 129.6000  171.9900 110.0300  1.3817
IC NE2  ND1  *CE1 HE1   1.3166 111.6300 -179.6300 123.8900  1.0932
IC CE1  CG   *ND1 HD1   1.3549 107.0300 -174.6500 126.2600  1.0005
IC NE2  CG   *CD2 HD2   1.3817 110.0300 -177.8500 129.6300  1.0834

RESI HSE          0.00  ! neutral His, proton on NE2
GROUP   
ATOM N    NH1    -0.47  !     |                 HE1
ATOM HN   H       0.31  !  HN-N             __  /
ATOM CA   CT1     0.07  !     |   HB1    ND1--CE1
ATOM HA   HB      0.09  !     |   |     /      |
GROUP                   !  HA-CA--CB--CG       |
ATOM CB   CT2    -0.08  !     |   |     \\     |
ATOM HB1  HA      0.09  !     |   HB2    CD2--NE2
ATOM HB2  HA      0.09  !   O=C           |     \
ATOM ND1  NR2    -0.70  !     |          HD2    HE2
ATOM CG   CPH1    0.22
ATOM CE1  CPH2    0.25
ATOM HE1  HR1     0.13
GROUP
ATOM NE2  NR1    -0.36
ATOM HE2  H       0.32
ATOM CD2  CPH1   -0.05
ATOM HD2  HR3     0.09
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA   CG  CB   ND1 CG     
BOND NE2 CD2  N   HN   N   CA      
BOND C   CA   C   +N   NE2 CE1  CA  HA   CB HB1   
BOND CB  HB2  NE2 HE2  CD2 HD2  CE1 HE1 
DOUBLE   O   C   CD2 CG   CE1 ND1
IMPR NE2 CD2 CE1 HE2  CD2 CG  NE2 HD2  CE1 ND1 NE2 HE1   
IMPR NE2 CE1 CD2 HE2  CD2 NE2 CG  HD2  CE1 NE2 ND1 HE1   
IMPR N   -C  CA  HN   C   CA  +N  O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HE2 NE2   
ACCEPTOR ND1   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3472 124.1600  180.0000 114.3600  0.9991
IC -C   N    CA   C     1.3472 124.1600  180.0000 106.4300  1.5166
IC N    CA   C    +N    1.4532 106.4300  180.0000 116.9700  1.3446
IC +N   CA   *C   O     1.3446 116.9700  180.0000 120.6800  1.2290
IC CA   C    +N   +CA   1.5166 116.9700  180.0000 124.9500  1.4505
IC N    C    *CA  CB    1.4532 106.4300  123.5200 111.6700  1.5578
IC N    C    *CA  HA    1.4532 106.4300 -116.4900 107.0800  1.0833
IC N    CA   CB   CG    1.4532 112.8200  180.0000 116.9400  1.5109
IC CG   CA   *CB  HB1   1.5109 116.9400  119.8000 107.9100  1.1114
IC CG   CA   *CB  HB2   1.5109 116.9400 -124.0400 109.5000  1.1101
IC CA   CB   CG   ND1   1.5578 116.9400   90.0000 120.1700  1.3859
IC ND1  CB   *CG  CD2   1.3859 120.1700 -178.2600 129.7100  1.3596
IC CB   CG   ND1  CE1   1.5109 120.1700 -179.2000 105.2000  1.3170
IC CB   CG   CD2  NE2   1.5109 129.7100  178.6600 105.8000  1.3782
IC NE2  ND1  *CE1 HE1   1.3539 111.7600  179.6900 124.5800  1.0929
IC CE1  CD2  *NE2 HE2   1.3539 107.1500 -178.6900 125.8600  0.9996
IC NE2  CG   *CD2 HD2   1.3782 105.8000 -179.3500 129.8900  1.0809

RESI HSP          1.00  ! Protonated His
GROUP   
ATOM N    NH1    -0.47  !     |          HD1    HE1
ATOM HN   H       0.31  !  HN-N           |     /
ATOM CA   CT1     0.07  !     |   HB1    ND1--CE1
ATOM HA   HB      0.09  !     |   |     /      ||
GROUP                   !  HA-CA--CB--CG       ||
ATOM CB   CT2    -0.05  !     |   |     \\     ||
ATOM HB1  HA      0.09  !     |   HB2    CD2--NE2(+)
ATOM HB2  HA      0.09  !   O=C           |     \
ATOM CD2  CPH1    0.19  !     |          HD2    HE2
ATOM HD2  HR1     0.13
ATOM CG   CPH1    0.19
GROUP
ATOM NE2  NR3    -0.51
ATOM HE2  H       0.44
ATOM ND1  NR3    -0.51
ATOM HD1  H       0.44
ATOM CE1  CPH2    0.32
ATOM HE1  HR2     0.18
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA   CG  CB   ND1 CG   CE1 ND1   
BOND NE2 CD2  N   HN   N   CA   
BOND C   CA   C   +N  CA  HA  CB HB1   
BOND CB  HB2  ND1 HD1  NE2 HE2  CD2 HD2 CE1 HE1
DOUBLE  O   C   CD2 CG     NE2 CE1
IMPR ND1 CG  CE1 HD1  ND1 CE1 CG  HD1
IMPR NE2 CD2 CE1 HE2  NE2 CE1 CD2 HE2   
IMPR N   -C  CA  HN   C   CA  +N  O   
DONOR HN N   
DONOR HD1 ND1   
DONOR HE2 NE2   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3489 123.9300  180.0000 118.8000  1.0041
IC -C   N    CA   C     1.3489 123.9300  180.0000 112.0300  1.5225
IC N    CA   C    +N    1.4548 112.0300  180.0000 116.4900  1.3464
IC +N   CA   *C   O     1.3464 116.4900  180.0000 121.2000  1.2284
IC CA   C    +N   +CA   1.5225 116.4900  180.0000 124.2400  1.4521
IC N    C    *CA  CB    1.4548 112.0300  125.1300 109.3800  1.5533
IC N    C    *CA  HA    1.4548 112.0300 -119.2000 106.7200  1.0832
IC N    CA   CB   CG    1.4548 112.2500  180.0000 114.1800  1.5168
IC CG   CA   *CB  HB1   1.5168 114.1800  122.5000 108.9900  1.1116
IC CG   CA   *CB  HB2   1.5168 114.1800 -121.5100 108.9700  1.1132
IC CA   CB   CG   ND1   1.5533 114.1800   90.0000 122.9400  1.3718
IC ND1  CB   *CG  CD2   1.3718 122.9400 -165.2600 128.9300  1.3549
IC CB   CG   ND1  CE1   1.5168 122.9400 -167.6200 108.9000  1.3262
IC CB   CG   CD2  NE2   1.5168 128.9300  167.1300 106.9300  1.3727
IC NE2  ND1  *CE1 HE1   1.3256 108.5000  178.3900 125.7600  1.0799
IC CE1  CD2  *NE2 HE2   1.3256 108.8200 -172.9400 125.5200  1.0020
IC CE1  CG   *ND1 HD1   1.3262 108.9000  171.4900 126.0900  1.0018
IC NE2  CG   *CD2 HD2   1.3727 106.9300 -174.4900 128.4100  1.0867

RESI ILE          0.00
GROUP   
ATOM N    NH1    -0.47  !     |    HG21 HG22
ATOM HN   H       0.31  !  HN-N      | / 
ATOM CA   CT1     0.07  !     |     CG2--HG23
ATOM HA   HB      0.09  !     |    /
GROUP                   !  HA-CA--CB-HB    HD1
ATOM CB   CT1    -0.09  !     |    \       /
ATOM HB   HA      0.09  !     |     CG1--CD--HD2
GROUP                   !   O=C    / \     \	 
ATOM CG2  CT3    -0.27  !     | HG11 HG12  HD3
ATOM HG21 HA      0.09
ATOM HG22 HA      0.09
ATOM HG23 HA      0.09
GROUP   
ATOM CG1  CT2    -0.18
ATOM HG11 HA      0.09
ATOM HG12 HA      0.09
GROUP   
ATOM CD   CT3    -0.27
ATOM HD1  HA      0.09
ATOM HD2  HA      0.09
ATOM HD3  HA      0.09
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA   CG1 CB   CG2 CB   CD  CG1   
BOND N   HN   N   CA    C   CA   C   +N   
BOND CA  HA   CB  HB   CG1 HG11 CG1 HG12 CG2 HG21   
BOND CG2 HG22 CG2 HG23 CD  HD1  CD  HD2  CD  HD3 
DOUBLE  O   C
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3470 124.1600  180.0000 114.1900  0.9978
IC -C   N    CA   C     1.3470 124.1600  180.0000 106.3500  1.5190
IC N    CA   C    +N    1.4542 106.3500  180.0000 117.9700  1.3465
IC +N   CA   *C   O     1.3465 117.9700  180.0000 120.5900  1.2300
IC CA   C    +N   +CA   1.5190 117.9700  180.0000 124.2100  1.4467
IC N    C    *CA  CB    1.4542 106.3500  124.2200 112.9300  1.5681
IC N    C    *CA  HA    1.4542 106.3500 -115.6300 106.8100  1.0826
IC N    CA   CB   CG1   1.4542 112.7900  180.0000 113.6300  1.5498
IC CG1  CA   *CB  HB    1.5498 113.6300  114.5500 104.4800  1.1195
IC CG1  CA   *CB  CG2   1.5498 113.6300 -130.0400 113.9300  1.5452
IC CA   CB   CG2  HG21  1.5681 113.9300 -171.3000 110.6100  1.1100
IC HG21 CB   *CG2 HG22  1.1100 110.6100  119.3500 110.9000  1.1102
IC HG21 CB   *CG2 HG23  1.1100 110.6100 -120.0900 110.9700  1.1105
IC CA   CB   CG1  CD    1.5681 113.6300  180.0000 114.0900  1.5381
IC CD   CB   *CG1 HG11  1.5381 114.0900  122.3600 109.7800  1.1130
IC CD   CB   *CG1 HG12  1.5381 114.0900 -120.5900 108.8900  1.1141
IC CB   CG1  CD   HD1   1.5498 114.0900 -176.7800 110.3100  1.1115
IC HD1  CG1  *CD  HD2   1.1115 110.3100  119.7500 110.6500  1.1113
IC HD1  CG1  *CD  HD3   1.1115 110.3100 -119.7000 111.0200  1.1103

RESI LEU          0.00
GROUP   
ATOM N    NH1    -0.47  !     |        HD11 HD12
ATOM HN   H       0.31  !  HN-N          | /
ATOM CA   CT1     0.07  !     |   HB1   CD1--HD13
ATOM HA   HB      0.09  !     |   |    /
GROUP                   !  HA-CA--CB--CG-HG
ATOM CB   CT2    -0.18  !     |   |    \ 
ATOM HB1  HA      0.09  !     |   HB2   CD2--HD23
ATOM HB2  HA      0.09  !   O=C          | \
GROUP                   !     |        HD21 HD22
ATOM CG   CT1    -0.09
ATOM HG   HA      0.09
GROUP   
ATOM CD1  CT3    -0.27
ATOM HD11 HA      0.09
ATOM HD12 HA      0.09
ATOM HD13 HA      0.09
GROUP   
ATOM CD2  CT3    -0.27
ATOM HD21 HA      0.09
ATOM HD22 HA      0.09
ATOM HD23 HA      0.09
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA   CG  CB   CD1 CG   CD2 CG   
BOND N   HN   N   CA    C   CA   C +N   
BOND CA  HA   CB  HB1  CB  HB2  CG  HG   CD1 HD11   
BOND CD1 HD12 CD1 HD13 CD2 HD21 CD2 HD22 CD2 HD23
DOUBLE   O   C
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3474 124.3100  180.0000 114.2600  0.9979
IC -C   N    CA   C     1.3474 124.3100  180.0000 106.0500  1.5184
IC N    CA   C    +N    1.4508 106.0500  180.0000 117.9300  1.3463
IC +N   CA   *C   O     1.3463 117.9300  180.0000 120.5600  1.2299
IC CA   C    +N   +CA   1.5184 117.9300  180.0000 124.2600  1.4467
IC N    C    *CA  CB    1.4508 106.0500  121.5200 112.1200  1.5543
IC N    C    *CA  HA    1.4508 106.0500 -116.5000 107.5700  1.0824
IC N    CA   CB   CG    1.4508 111.1900  180.0000 117.4600  1.5472
IC CG   CA   *CB  HB1   1.5472 117.4600  120.9800 107.1700  1.1145
IC CG   CA   *CB  HB2   1.5472 117.4600 -124.6700 108.9800  1.1126
IC CA   CB   CG   CD1   1.5543 117.4600  180.0000 110.4800  1.5361
IC CD1  CB   *CG  CD2   1.5361 110.4800  120.0000 112.5700  1.5360
IC CD1  CD2  *CG  HG    1.5361 110.2600  120.0000 108.0200  1.1168
IC CB   CG   CD1  HD11  1.5472 110.4800  177.3300 110.5400  1.1111
IC HD11 CG   *CD1 HD12  1.1111 110.5400  119.9600 110.6200  1.1112
IC HD11 CG   *CD1 HD13  1.1111 110.5400 -119.8500 110.6900  1.1108
IC CB   CG   CD2  HD21  1.5472 112.5700  178.9600 110.3200  1.1116
IC HD21 CG   *CD2 HD22  1.1116 110.3200  119.7100 111.6900  1.1086
IC HD21 CG   *CD2 HD23  1.1116 110.3200 -119.6100 110.4900  1.1115

RESI LYS          1.00
GROUP   
ATOM N    NH1    -0.47  !     |                   
ATOM HN   H       0.31  !  HN-N                   
ATOM CA   CT1     0.07  !     |   HB1 HG1 HD1 HE1    HZ1
ATOM HA   HB      0.09  !     |   |   |   |   |     /   
GROUP                   !  HA-CA--CB--CG--CD--CE--NZ--HZ2
ATOM CB   CT2    -0.18  !     |   |   |   |   |     \
ATOM HB1  HA      0.09  !     |   HB2 HG2 HD2 HE2    HZ3
ATOM HB2  HA      0.09  !   O=C                  
GROUP                   !     |                  
ATOM CG   CT2    -0.18
ATOM HG1  HA      0.09
ATOM HG2  HA      0.09
GROUP   
ATOM CD   CT2    -0.18
ATOM HD1  HA      0.09
ATOM HD2  HA      0.09
GROUP   
ATOM CE   CT2     0.21
ATOM HE1  HA      0.05
ATOM HE2  HA      0.05
ATOM NZ   NH3    -0.30
ATOM HZ1  HC      0.33
ATOM HZ2  HC      0.33
ATOM HZ3  HC      0.33
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA   CG CB   CD CG   CE CD   NZ CE   
BOND N  HN   N  CA    C  CA   
BOND C  +N   CA HA   CB HB1  CB HB2  CG HG1   
BOND CG HG2  CD HD1  CD HD2  CE HE1  CE HE2 
DOUBLE   O  C   
BOND NZ HZ1  NZ HZ2  NZ HZ3   
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HZ1 NZ   
DONOR HZ2 NZ   
DONOR HZ3 NZ   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3482 123.5700  180.0000 115.1100  0.9988
IC -C   N    CA   C     1.3482 123.5700  180.0000 107.2900  1.5187
IC N    CA   C    +N    1.4504 107.2900  180.0000 117.2700  1.3478
IC +N   CA   *C   O     1.3478 117.2700  180.0000 120.7900  1.2277
IC CA   C    +N   +CA   1.5187 117.2700  180.0000 124.9100  1.4487
IC N    C    *CA  CB    1.4504 107.2900  122.2300 111.3600  1.5568
IC N    C    *CA  HA    1.4504 107.2900 -116.8800 107.3600  1.0833
IC N    CA   CB   CG    1.4504 111.4700  180.0000 115.7600  1.5435
IC CG   CA   *CB  HB1   1.5435 115.7600  120.9000 107.1100  1.1146
IC CG   CA   *CB  HB2   1.5435 115.7600 -124.4800 108.9900  1.1131
IC CA   CB   CG   CD    1.5568 115.7600  180.0000 113.2800  1.5397
IC CD   CB   *CG  HG1   1.5397 113.2800  120.7400 109.1000  1.1138
IC CD   CB   *CG  HG2   1.5397 113.2800 -122.3400 108.9900  1.1143
IC CB   CG   CD   CE    1.5435 113.2800  180.0000 112.3300  1.5350
IC CE   CG   *CD  HD1   1.5350 112.3300  122.2500 108.4100  1.1141
IC CE   CG   *CD  HD2   1.5350 112.3300 -121.5900 108.1300  1.1146
IC CG   CD   CE   NZ    1.5397 112.3300  180.0000 110.4600  1.4604
IC NZ   CD   *CE  HE1   1.4604 110.4600  119.9100 110.5100  1.1128
IC NZ   CD   *CE  HE2   1.4604 110.4600 -120.0200 110.5700  1.1123
IC CD   CE   NZ   HZ1   1.5350 110.4600  179.9200 110.0200  1.0404
IC HZ1  CE   *NZ  HZ2   1.0404 110.0200  120.2700 109.5000  1.0402
IC HZ1  CE   *NZ  HZ3   1.0404 110.0200 -120.1300 109.4000  1.0401

RESI MET          0.00
GROUP   
ATOM N    NH1    -0.47  !     |                   
ATOM HN   H       0.31  !  HN-N                   
ATOM CA   CT1     0.07  !     |   HB1 HG1     HE1 
ATOM HA   HB      0.09  !     |   |   |       |   
GROUP                   !  HA-CA--CB--CG--SD--CE--HE3
ATOM CB   CT2    -0.18  !     |   |   |       |   
ATOM HB1  HA      0.09  !     |   HB2 HG2     HE2 
ATOM HB2  HA      0.09  !   O=C                  
GROUP                   !     |                  
ATOM CG   CT2    -0.14
ATOM HG1  HA      0.09
ATOM HG2  HA      0.09
ATOM SD   S      -0.09
ATOM CE   CT3    -0.22
ATOM HE1  HA      0.09
ATOM HE2  HA      0.09
ATOM HE3  HA      0.09
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA   CG CB   SD CG   CE SD   
BOND N  HN   N  CA    C  CA   C  +N   
BOND CA HA   CB HB1  CB HB2  CG HG1  CG HG2   
BOND CE HE1  CE HE2  CE HE3  
DOUBLE   O  C   
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3478 124.2100  180.0000 114.3900  0.9978
IC -C   N    CA   C     1.3478 124.2100  180.0000 106.3100  1.5195
IC N    CA   C    +N    1.4510 106.3100  180.0000 117.7400  1.3471
IC +N   CA   *C   O     1.3471 117.7400  180.0000 120.6400  1.2288
IC CA   C    +N   +CA   1.5195 117.7400  180.0000 124.5200  1.4471
IC N    C    *CA  CB    1.4510 106.3100  121.6200 111.8800  1.5546
IC N    C    *CA  HA    1.4510 106.3100 -116.9800 107.5700  1.0832
IC N    CA   CB   CG    1.4510 111.2500  180.0000 115.9200  1.5460
IC CG   CA   *CB  HB1   1.5460 115.9200  120.5600 106.9000  1.1153
IC CG   CA   *CB  HB2   1.5460 115.9200 -124.8000 109.3800  1.1129
IC CA   CB   CG   SD    1.5546 115.9200  180.0000 110.2800  1.8219
IC SD   CB   *CG  HG1   1.8219 110.2800  120.5000 110.3400  1.1106
IC SD   CB   *CG  HG2   1.8219 110.2800 -121.1600 109.6400  1.1119
IC CB   CG   SD   CE    1.5460 110.2800  180.0000  98.9400  1.8206
IC CG   SD   CE   HE1   1.8219  98.9400 -179.4200 110.9100  1.1111
IC HE1  SD   *CE  HE2   1.1111 110.9100  119.9500 111.0300  1.1115
IC HE1  SD   *CE  HE3   1.1111 110.9100 -119.9500 111.0900  1.1112

RESI PHE          0.00
GROUP   
ATOM N    NH1    -0.47  !     |        HD1  HE1    
ATOM HN   H       0.31  !  HN-N         |    |   
ATOM CA   CT1     0.07  !     |   HB1  CD1--CE1
ATOM HA   HB      0.09  !     |   |    //     \\
GROUP                   !  HA-CA--CB--CG      CZ--HZ
ATOM CB   CT2    -0.18  !     |   |    \  __  /
ATOM HB1  HA      0.09  !     |   HB2  CD2--CE2
ATOM HB2  HA      0.09  !   O=C         |    |  
GROUP                   !     |        HD2  HE2   
ATOM CG   CA      0.00
GROUP   
ATOM CD1  CA     -0.115
ATOM HD1  HP      0.115
GROUP   
ATOM CE1  CA     -0.115
ATOM HE1  HP      0.115
GROUP
ATOM CZ   CA     -0.115
ATOM HZ   HP      0.115
GROUP
ATOM CD2  CA     -0.115
ATOM HD2  HP      0.115
GROUP
ATOM CE2  CA     -0.115
ATOM HE2  HP      0.115
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA   CG CB   CD2 CG   CE1 CD1   
BOND CZ  CE2  N   HN   
BOND N   CA    C   CA   C   +N   CA  HA   
BOND CB  HB1  CB HB2  CD1 HD1  CD2 HD2  CE1 HE1  
DOUBLE   O  C    CD1 CG  CZ CE1   CE2 CD2
BOND CE2 HE2  CZ HZ   
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3476 123.8900  180.0000 114.4700  0.9987
IC -C   N    CA   C     1.3476 123.8900  180.0000 106.3800  1.5229
IC N    CA   C    +N    1.4504 106.3800  180.0000 117.6500  1.3483
IC +N   CA   *C   O     1.3483 117.6500  180.0000 120.4900  1.2287
IC CA   C    +N   +CA   1.5229 117.6500  180.0000 124.1000  1.4523
IC N    C    *CA  CB    1.4504 106.3800  122.4900 112.4500  1.5594
IC N    C    *CA  HA    1.4504 106.3800 -115.6300 107.0500  1.0832
IC N    CA   CB   CG    1.4504 111.6300  180.0000 112.7600  1.5109
IC CG   CA   *CB  HB1   1.5109 112.7600  118.2700 109.1000  1.1119
IC CG   CA   *CB  HB2   1.5109 112.7600 -123.8300 111.1100  1.1113
IC CA   CB   CG   CD1   1.5594 112.7600   90.0000 120.3200  1.4059
IC CD1  CB   *CG  CD2   1.4059 120.3200 -177.9600 120.7600  1.4062
IC CB   CG   CD1  CE1   1.5109 120.3200 -177.3700 120.6300  1.4006
IC CE1  CG   *CD1 HD1   1.4006 120.6300  179.7000 119.6500  1.0814
IC CB   CG   CD2  CE2   1.5109 120.7600  177.2000 120.6200  1.4002
IC CE2  CG   *CD2 HD2   1.4002 120.6200 -178.6900 119.9900  1.0811
IC CG   CD1  CE1  CZ    1.4059 120.6300   -0.1200 119.9300  1.4004
IC CZ   CD1  *CE1 HE1   1.4004 119.9300 -179.6900 120.0100  1.0808
IC CZ   CD2  *CE2 HE2   1.4000 119.9600 -179.9300 119.8700  1.0811
IC CE1  CE2  *CZ  HZ    1.4004 119.9800  179.5100 119.9700  1.0807

RESI PRO          0.00
GROUP                   !       HD1 HD2
ATOM N    N      -0.29  !     |   \ /
ATOM CD   CP3     0.00  !     N---CD   HG1  ATOM CA   CP1     0.02
ATOM HD1  HA      0.09  !     |     \  /
ATOM HD2  HA      0.09  !     |      CG
ATOM CA   CP1     0.02  !     |     /  \
ATOM HA   HB      0.09  !  HA-CA--CB   HG2
GROUP                   !     |   / \
ATOM CB   CP2    -0.18  !     | HB1 HB2
ATOM HB1  HA      0.09  !   O=C
ATOM HB2  HA      0.09  !     |
GROUP
ATOM CG   CP2    -0.18
ATOM HG1  HA      0.09
ATOM HG2  HA      0.09
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND C  CA  C   +N   
BOND N  CA  CA  CB  CB  CG  CG  CD  N   CD   
BOND HA CA  HG1 CG  HG2 CG  HD1 CD  HD2 CD  HB1 CB  HB2 CB
DOUBLE   O  C       
IMPR N -C CA CD   
IMPR C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
ACCEPTOR O C   
IC -C   CA   *N   CD    1.3366 122.9400  178.5100 112.7500  1.4624
IC -C   N    CA   C     1.3366 122.9400  -76.1200 110.8600  1.5399
IC N    CA   C    +N    1.4585 110.8600  180.0000 114.7500  1.3569
IC +N   CA   *C   O     1.3569 114.7500  177.1500 120.4600  1.2316
IC CA   C    +N   +CA   1.5399 116.1200  180.0000 124.8900  1.4517
IC N    C    *CA  CB    1.4585 110.8600  113.7400 111.7400  1.5399
IC N    C    *CA  HA    1.4585 110.8600 -122.4000 109.0900  1.0837
IC N    CA   CB   CG    1.4585 102.5600   31.6100 104.3900  1.5322
IC CA   CB   CG   CD    1.5399 104.3900  -34.5900 103.2100  1.5317
IC N    CA   CB   HB1   1.4585 102.5600  -84.9400 109.0200  1.1131
IC N    CA   CB   HB2   1.4585 102.5600  153.9300 112.7400  1.1088
IC CA   CB   CG   HG1   1.5399 104.3900 -156.7200 112.9500  1.1077
IC CA   CB   CG   HG2   1.5399 104.3900   81.2600 109.2200  1.1143
IC CB   CG   CD   HD1   1.5322 103.2100  -93.5500 110.0300  1.1137
IC CB   CG   CD   HD2   1.5322 103.2100  144.5200 110.0000  1.1144
PATCHING FIRS PROP   

RESI SER          0.00
GROUP   
ATOM N    NH1    -0.47  !     |       
ATOM HN   H       0.31  !  HN-N       
ATOM CA   CT1     0.07  !     |   HB1
ATOM HA   HB      0.09  !     |   |  
GROUP                   !  HA-CA--CB--OG
ATOM CB   CT2     0.05  !     |   |     \
ATOM HB1  HA      0.09  !     |   HB2    HG1
ATOM HB2  HA      0.09  !   O=C           
ATOM OG   OH1    -0.66  !     |           
ATOM HG1  H       0.43
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA   OG CB  N HN  N  CA   
BOND C  CA  C +N  CA HA  CB HB1   
BOND CB HB2  OG HG1  
DOUBLE   O  C      
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HG1 OG   
ACCEPTOR OG   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3474 124.3700  180.0000 114.1800  0.9999
IC -C   N    CA   C     1.3474 124.3700  180.0000 105.8100  1.5166
IC N    CA   C    +N    1.4579 105.8100  180.0000 117.7200  1.3448
IC +N   CA   *C   O     1.3448 117.7200  180.0000 120.2500  1.2290
IC CA   C    +N   +CA   1.5166 117.7200  180.0000 124.6300  1.4529
IC N    C    *CA  CB    1.4579 105.8100  124.7500 111.4000  1.5585
IC N    C    *CA  HA    1.4579 105.8100 -115.5600 107.3000  1.0821
IC N    CA   CB   OG    1.4579 114.2800  180.0000 112.4500  1.4341
IC OG   CA   *CB  HB1   1.4341 112.4500  119.3200 108.1000  1.1140
IC OG   CA   *CB  HB2   1.4341 112.4500 -123.8600 110.3800  1.1136
IC CA   CB   OG   HG1   1.5585 112.4500  165.9600 107.0800  0.9655

RESI THR          0.00
GROUP   
ATOM N    NH1    -0.47  !     |  
ATOM HN   H       0.31  !  HN-N  
ATOM CA   CT1     0.07  !     |     OG1--HG1
ATOM HA   HB      0.09  !     |    /
GROUP                   !  HA-CA--CB-HB  
ATOM CB   CT1     0.14  !     |    \     
ATOM HB   HA      0.09  !     |     CG2--HG21
ATOM OG1  OH1    -0.66  !   O=C    / \    
ATOM HG1  H       0.43  !     | HG21 HG22 
GROUP                 
ATOM CG2  CT3    -0.27
ATOM HG21 HA      0.09
ATOM HG22 HA      0.09
ATOM HG23 HA      0.09
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB CA  OG1 CB   CG2 CB    N   HN   
BOND N  CA    C   CA    C   +N    CA  HA   
BOND CB HB  OG1 HG1  CG2 HG21  CG2 HG22  CG2 HG23
DOUBLE  O   C    
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HG1 OG1   
ACCEPTOR OG1   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3471 124.1200  180.0000 114.2600  0.9995
IC -C   N    CA   C     1.3471 124.1200  180.0000 106.0900  1.5162
IC N    CA   C    +N    1.4607 106.0900  180.0000 117.6900  1.3449
IC +N   CA   *C   O     1.3449 117.6900  180.0000 120.3000  1.2294
IC CA   C    +N   +CA   1.5162 117.6900  180.0000 124.6600  1.4525
IC N    C    *CA  CB    1.4607 106.0900  126.4600 112.7400  1.5693
IC N    C    *CA  HA    1.4607 106.0900 -114.9200 106.5300  1.0817
IC N    CA   CB   OG1   1.4607 114.8100  180.0000 112.1600  1.4252
IC OG1  CA   *CB  HB    1.4252 112.1600  116.3900 106.1100  1.1174
IC OG1  CA   *CB  CG2   1.4252 112.1600 -124.1300 115.9100  1.5324
IC CA   CB   OG1  HG1   1.5693 112.1600 -179.2800 105.4500  0.9633
IC CA   CB   CG2  HG21  1.5693 115.9100 -173.6500 110.8500  1.1104
IC HG21 CB   *CG2 HG22  1.1104 110.8500  119.5100 110.4100  1.1109
IC HG21 CB   *CG2 HG23  1.1104 110.8500 -120.3900 111.1100  1.1113

RESI TRP          0.00
GROUP   
ATOM N    NH1    -0.47  !     |                  HE3
ATOM HN   H       0.31  !  HN-N                   |
ATOM CA   CT1     0.07  !     |   HB1            CE3
ATOM HA   HB      0.09  !     |   |             /  \\
GROUP                   !  HA-CA--CB---CG-----CD2   CZ3-HZ3
ATOM CB   CT2    -0.18  !     |   |    ||     ||     |
ATOM HB1  HA      0.09  !     |   HB2  CD1    CE2   CH2-HH2
ATOM HB2  HA      0.09  !   O=C       /   \   / \  //
GROUP                   !     |     HD1    NE1   CZ2
ATOM CG   CY     -0.03  !                   |     |
ATOM CD1  CA      0.035 !                  HE1   HZ2
ATOM HD1  HP      0.115
ATOM NE1  NY     -0.61
ATOM HE1  H       0.38
ATOM CE2  CPT     0.13
ATOM CD2  CPT    -0.02
GROUP
ATOM CE3  CA     -0.115
ATOM HE3  HP      0.115
GROUP
ATOM CZ3  CA     -0.115
ATOM HZ3  HP      0.115
GROUP
ATOM CZ2  CA     -0.115
ATOM HZ2  HP      0.115
GROUP
ATOM CH2  CA     -0.115
ATOM HH2  HP      0.115
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA   CG  CB   CD2 CG   NE1 CD1   
BOND CZ2 CE2   
BOND N   HN   N   CA     C   CA   C   +N   
BOND CZ3 CH2  CD2 CE3  NE1 CE2  CA  HA   CB  HB1   
BOND CB  HB2  CD1 HD1  NE1 HE1  CE3 HE3  CZ2 HZ2   
BOND CZ3 HZ3  CH2 HH2
DOUBLE  O   C   CD1 CG   CE2 CD2  CZ3 CE3  CH2 CZ2     
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HE1 NE1   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3482 123.5100  180.0000 115.0200  0.9972
IC -C   N    CA   C     1.3482 123.5100  180.0000 107.6900  1.5202
IC N    CA   C    +N    1.4507 107.6900  180.0000 117.5700  1.3505
IC +N   CA   *C   O     1.3505 117.5700  180.0000 121.0800  1.2304
IC CA   C    +N   +CA   1.5202 117.5700  180.0000 124.8800  1.4526
IC N    C    *CA  CB    1.4507 107.6900  122.6800 111.2300  1.5560
IC N    C    *CA  HA    1.4507 107.6900 -117.0200 106.9200  1.0835
IC N    CA   CB   CG    1.4507 111.6800  180.0000 115.1400  1.5233
IC CG   CA   *CB  HB1   1.5233 115.1400  119.1700 107.8400  1.1127
IC CG   CA   *CB  HB2   1.5233 115.1400 -124.7300 109.8700  1.1118
IC CA   CB   CG   CD2   1.5560 115.1400   90.0000 123.9500  1.4407
IC CD2  CB   *CG  CD1   1.4407 123.9500 -172.8100 129.1800  1.3679
IC CD1  CG   CD2  CE2   1.3679 106.5700   -0.0800 106.6500  1.4126
IC CG   CD2  CE2  NE1   1.4407 106.6500    0.1400 107.8700  1.3746
IC CE2  CG   *CD2 CE3   1.4126 106.6500  179.2100 132.5400  1.4011
IC CE2  CD2  CE3  CZ3   1.4126 120.8000   -0.2000 118.1600  1.4017
IC CD2  CE3  CZ3  CH2   1.4011 118.1600    0.1000 120.9700  1.4019
IC CE3  CZ3  CH2  CZ2   1.4017 120.9700    0.0100 120.8700  1.4030
IC CZ3  CD2  *CE3 HE3   1.4017 118.1600 -179.6200 121.8400  1.0815
IC CH2  CE3  *CZ3 HZ3   1.4019 120.9700 -179.8200 119.4500  1.0811
IC CZ2  CZ3  *CH2 HH2   1.4030 120.8700 -179.9200 119.5700  1.0811
IC CE2  CH2  *CZ2 HZ2   1.3939 118.4200  179.8700 120.0800  1.0790
IC CD1  CE2  *NE1 HE1   1.3752 108.8100  177.7800 124.6800  0.9767
IC CG   NE1  *CD1 HD1   1.3679 110.1000  178.1000 125.4300  1.0820

RESI TYR          0.00
GROUP   
ATOM N    NH1    -0.47  !     |        HD1  HE1    
ATOM HN   H       0.31  !  HN-N         |    |   
ATOM CA   CT1     0.07  !     |   HB1  CD1--CE1
ATOM HA   HB      0.09  !     |   |   //      \\
GROUP                   !  HA-CA--CB--CG      CZ--OH
ATOM CB   CT2    -0.18  !     |   |    \  __  /     \
ATOM HB1  HA      0.09  !     |   HB2  CD2--CE2     HH
ATOM HB2  HA      0.09  !   O=C         |    |  
GROUP                   !     |        HD2  HE2   
ATOM CG   CA      0.00
GROUP   
ATOM CD1  CA     -0.115
ATOM HD1  HP      0.115
GROUP   
ATOM CE1  CA     -0.115
ATOM HE1  HP      0.115
GROUP
ATOM CZ   CA      0.11
ATOM OH   OH1    -0.54
ATOM HH   H       0.43
GROUP
ATOM CD2  CA     -0.115
ATOM HD2  HP      0.115
GROUP
ATOM CE2  CA     -0.115
ATOM HE2  HP      0.115
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA   CG  CB   CD2 CG   CE1 CD1   
BOND CZ  CE2  OH  CZ   
BOND N   HN   N   CA    C   CA   C   +N   
BOND CA  HA   CB  HB1  CB  HB2  CD1 HD1  CD2 HD2   
BOND CE1 HE1  CE2 HE2  OH  HH
DOUBLE   O   C   CD1 CG  CE1  CZ  CE2 CD2      
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HH OH   
ACCEPTOR OH   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3476 123.8100  180.0000 114.5400  0.9986
IC -C   N    CA   C     1.3476 123.8100  180.0000 106.5200  1.5232
IC N    CA   C    +N    1.4501 106.5200  180.0000 117.3300  1.3484
IC +N   CA   *C   O     1.3484 117.3300  180.0000 120.6700  1.2287
IC CA   C    +N   +CA   1.5232 117.3300  180.0000 124.3100  1.4513
IC N    C    *CA  CB    1.4501 106.5200  122.2700 112.3400  1.5606
IC N    C    *CA  HA    1.4501 106.5200 -116.0400 107.1500  1.0833
IC N    CA   CB   CG    1.4501 111.4300  180.0000 112.9400  1.5113
IC CG   CA   *CB  HB1   1.5113 112.9400  118.8900 109.1200  1.1119
IC CG   CA   *CB  HB2   1.5113 112.9400 -123.3600 110.7000  1.1115
IC CA   CB   CG   CD1   1.5606 112.9400   90.0000 120.4900  1.4064
IC CD1  CB   *CG  CD2   1.4064 120.4900 -176.4600 120.4600  1.4068
IC CB   CG   CD1  CE1   1.5113 120.4900 -175.4900 120.4000  1.4026
IC CE1  CG   *CD1 HD1   1.4026 120.4000  178.9400 119.8000  1.0814
IC CB   CG   CD2  CE2   1.5113 120.4600  175.3200 120.5600  1.4022
IC CE2  CG   *CD2 HD2   1.4022 120.5600 -177.5700 119.9800  1.0813
IC CG   CD1  CE1  CZ    1.4064 120.4000   -0.1900 120.0900  1.3978
IC CZ   CD1  *CE1 HE1   1.3978 120.0900  179.6400 120.5800  1.0799
IC CZ   CD2  *CE2 HE2   1.3979 119.9200 -178.6900 119.7600  1.0798
IC CE1  CE2  *CZ  OH    1.3978 120.0500 -178.9800 120.2500  1.4063
IC CE1  CZ   OH   HH    1.3978 119.6800  175.4500 107.4700  0.9594

RESI VAL          0.00
GROUP   
ATOM N    NH1    -0.47  !     |    HG11 HG12
ATOM HN   H       0.31  !  HN-N      | / 
ATOM CA   CT1     0.07  !     |     CG1--HG13
ATOM HA   HB      0.09  !     |    /
GROUP                   !  HA-CA--CB-HB  
ATOM CB   CT1    -0.09  !     |    \     
ATOM HB   HA      0.09  !     |     CG2--HG21
GROUP                   !   O=C    / \   
ATOM CG1  CT3    -0.27  !     | HG21 HG22
ATOM HG11 HA      0.09
ATOM HG12 HA      0.09
ATOM HG13 HA      0.09
GROUP   
ATOM CG2  CT3    -0.27
ATOM HG21 HA      0.09
ATOM HG22 HA      0.09
ATOM HG23 HA      0.09
GROUP   
ATOM C    C       0.51
ATOM O    O      -0.51
BOND CB  CA    CG1 CB    CG2 CB    N   HN   
BOND N   CA     C   CA    C   +N    CA HA   
BOND CB  HB    CG1 HG11  CG1 HG12  CG1 HG13  CG2 HG21   
BOND CG2 HG22  CG2 HG23
DOUBLE    O   C   
IMPR N -C CA HN C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3482 124.5700  180.0000 114.4100  0.9966
IC -C   N    CA   C     1.3482 124.5700  180.0000 105.5400  1.5180
IC N    CA   C    +N    1.4570 105.5400  180.0000 117.8300  1.3471
IC +N   CA   *C   O     1.3471 117.8300  180.0000 120.7000  1.2297
IC CA   C    +N   +CA   1.5180 117.8300  180.0000 124.0800  1.4471
IC N    C    *CA  CB    1.4570 105.5400  122.9500 111.2300  1.5660
IC N    C    *CA  HA    1.4570 105.5400 -117.2400 107.4600  1.0828
IC N    CA   CB   CG1   1.4570 113.0500  180.0000 113.9700  1.5441
IC CG1  CA   *CB  CG2   1.5441 113.9700  123.9900 112.1700  1.5414
IC CG1  CA   *CB  HB    1.5441 113.9700 -119.1700 107.5700  1.1178
IC CA   CB   CG1  HG11  1.5660 113.9700  177.8300 110.3000  1.1114
IC HG11 CB   *CG1 HG12  1.1114 110.3000  119.2500 111.6700  1.1097
IC HG11 CB   *CG1 HG13  1.1114 110.3000 -119.4900 110.7000  1.1110
IC CA   CB   CG2  HG21  1.5660 112.1700 -177.7800 110.7100  1.1108
IC HG21 CB   *CG2 HG22  1.1108 110.7100  120.0800 110.5600  1.1115
IC HG21 CB   *CG2 HG23  1.1108 110.7100 -119.5500 111.2300  1.1098

RESI ALAD        0.00 ! Alanine dipeptide, with CMAP term
GROUP
ATOM CL   CT3   -0.27
ATOM HL1  HA     0.09
ATOM HL2  HA     0.09
ATOM HL3  HA     0.09
GROUP
ATOM CLP  C      0.51
ATOM OL   O     -0.51
GROUP
ATOM NL   NH1   -0.47
ATOM HL   H      0.31
ATOM CA   CT1    0.07
ATOM HA   HB     0.09
GROUP
ATOM CB   CT3   -0.27  !     HL1     OL           OR           HR1
ATOM HB1  HA     0.09  !       \     ||   HL  HA  ||   HR      /
ATOM HB2  HA     0.09  !        \    ||   |   |   ||   |      /
ATOM HB3  HA     0.09  !   HL2---CL--CLP--NL--CA--CRP--NR---CR---HR2
GROUP                  !        /             |               \
ATOM CRP  C      0.51  !       /         HB1--CB--HB3          \
ATOM OR   O     -0.51  !     HL3              |                HR3
GROUP                  !                     HB2
ATOM NR   NH1   -0.47
ATOM HR   H      0.31
ATOM CR   CT3   -0.11
ATOM HR1  HA     0.09
ATOM HR2  HA     0.09
ATOM HR3  HA     0.09

BOND CL  CLP   CLP NL    NL  CA
BOND CA  CRP   CRP NR    NR  CR
DOUBLE  CLP OL    CRP OR
BOND NL  HL    NR  HR
BOND CA  HA    CA  CB
BOND CL  HL1   CL  HL2   CL  HL3
BOND CB  HB1   CB  HB2   CB  HB3
BOND CR  HR1   CR  HR2   CR  HR3
IMPR CLP CL NL OL    NL CLP CA HL
IMPR CRP CA NR OR    NR CRP CR HR

CMAP CLP NL CA CRP NL CA CRP NR

ic clp nl  ca  crp  0.0 0.0  180.0  0.0 0.0 ! Phi
ic ca  clp *nl hl   0.0 0.0  180.0  0.0 0.0
ic hl  nl  ca  crp  0.0 0.0    0.0  0.0 0.0
ic nl  ca  crp nr   0.0 0.0  180.0  0.0 0.0 ! Psi
ic ca  nr  *crp or  0.0 0.0  180.0  0.0 0.0
ic nl  ca  crp or   0.0 0.0    0.0  0.0 0.0
ic cl  clp nl  ca   0.0 0.0  180.0  0.0 0.0 ! Omega Left
ic nl  cl  *clp ol  0.0 0.0  180.0  0.0 0.0
ic ol  clp nl  ca   0.0 0.0    0.0  0.0 0.0
ic ca  crp nr  cr   0.0 0.0  180.0  0.0 0.0 ! Omega Right
ic crp cr  *nr hr   0.0 0.0  180.0  0.0 0.0
ic ca  crp nr  hr   0.0 0.0  180.0  0.0 0.0
ic nl  crp *ca ha   0.0 0.0  240.0  0.0 0.0
ic nl  crp *ca cb   0.0 0.0  120.0  0.0 0.0
ic hl1 cl  clp nl   0.0 0.0  180.0  0.0 0.0
ic hl2 cl  clp nl   0.0 0.0   60.0  0.0 0.0
ic hl3 cl  clp ol   0.0 0.0  120.0  0.0 0.0
ic ha  ca  cb  hb1  0.0 0.0  180.0  0.0 0.0
ic nl  ca  cb  hb2  0.0 0.0  180.0  0.0 0.0
ic crp ca  cb  hb3  0.0 0.0  180.0  0.0 0.0
ic crp nr  cr  hr1  0.0 0.0  180.0  0.0 0.0
ic crp nr  cr  hr2  0.0 0.0   60.0  0.0 0.0
ic hr  nr  cr  hr3  0.0 0.0  120.0  0.0 0.0
ic ca  clp *nl hl   0.0 0.0  180.0  0.0 0.0
ic ca  nr  *crp or  0.0 0.0  180.0  0.0 0.0
ic hb1 hb2 *cb hb3  0.0 0.0  120.0  0.0 0.0
ic hl1 hl2 *cl hl3  0.0 0.0  240.0  0.0 0.0
ic hr1 hr2 *cr hr3  0.0 0.0  240.0  0.0 0.0
ic ha  ca  nl  hl   0.0 0.0  240.0  0.0 0.0
patch first none last none

RESI TIP3         0.000 ! tip3p water model, generate using noangle nodihedral
GROUP   
ATOM OH2  OT     -0.82
ATOM H1   HT      0.41
ATOM H2   HT      0.41
BOND OH2 H1 OH2 H2
ANGLE H1 OH2 H2
ACCEPTOR OH2
PATCHING FIRS NONE LAST NONE 

RESI TP3M         0.000 ! "mmff" water model, as an analog of tip3p
GROUP   
ATOM OH2  OT     -0.834  ! these charges are replaced by the mmff setup   
ATOM H1   HT      0.417  ! these charges are replaced by the mmff setup
ATOM H2   HT      0.417  ! these charges are replaced by the mmff setup
BOND OH2 H1 OH2 H2          ! omits the H1-H2 bond, which is needed for shake with tip3p
ANGLE H1 OH2 H2             ! required
ACCEPTOR OH2   
PATCHING FIRS NONE LAST NONE     

RESI SPCF         0.000 ! spc/fw model from J Chem Phys 124, 024503 (2006)
                        ! JED, 6/08
GROUP   
ATOM OH2  OT     -0.82
ATOM H1   HT      0.41
ATOM H2   HT      0.41
BOND OH2 H1 OH2 H2
ANGLE H1 OH2 H2
ACCEPTOR OH2   
PATCHING FIRS NONE LAST NONE 

! Ion parameters from Benoit Roux and Coworkers
! As of 8/98 no NBFIX terms required
! 
RESI SOD       1.00 ! Sodium Ion
GROUP   
ATOM SOD  SOD  1.00
PATCHING FIRST NONE LAST NONE   

RESI MG        2.00 ! Magnesium Ion
GROUP   
ATOM MG   MG   2.00
PATCHING FIRST NONE LAST NONE   

RESI POT       1.00 ! Potassium Ion
GROUP
ATOM POT   POT 1.00
PATCHING FIRST NONE LAST NONE

RESI CES       1.00 ! Cesium Ion
GROUP
ATOM CES  CES  1.00
PATCHING FIRST NONE LAST NONE

RESI CAL       2.00 ! Calcium Ion
GROUP
ATOM CAL  CAL  2.00
PATCHING FIRST NONE LAST NONE

RESI CLA      -1.00 ! Chloride Ion
GROUP
ATOM CLA  CLA -1.00
PATCHING FIRST NONE LAST NONE

RESI ZN2       2.00 ! Zinc ion, Roland Stote
GROUP
ATOM ZN   ZN   2.00
PATCHING FIRST NONE LAST NONE

PRES NTER         1.00 ! standard N-terminus
GROUP                  ! use in generate statement
ATOM N    NH3    -0.30 !
ATOM HT1  HC      0.33 !         HT1	
ATOM HT2  HC      0.33 !     (+)/
ATOM HT3  HC      0.33 ! --CA--N--HT2
ATOM CA   CT1     0.21 !   |    \
ATOM HA   HB      0.10 !   HA    HT3
DELETE ATOM HN   
BOND HT1 N HT2 N HT3 N   
DONOR HT1 N   
DONOR HT2 N   
DONOR HT3 N   
IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000

PRES GLYP         1.00 ! Glycine N-terminus
GROUP                  ! use in generate statement
ATOM N    NH3    -0.30 !
ATOM HT1  HC      0.33 !   HA1   HT1
ATOM HT2  HC      0.33 !   | (+)/
ATOM HT3  HC      0.33 ! --CA--N--HT2
ATOM CA   CT2     0.13 !   |    \
ATOM HA1  HB      0.09 !   HA2   HT3
ATOM HA2  HB      0.09 !
DELETE ATOM HN   
BOND HT1 N HT2 N HT3 N   
DONOR HT1 N   
DONOR HT2 N   
DONOR HT3 N   
IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000

PRES PROP         1.00 ! Proline N-Terminal
GROUP                  ! use in generate statement
ATOM N    NP     -0.07 !   HA
ATOM HN1  HC      0.24 !   |
ATOM HN2  HC      0.24 !  -CA   HN1
ATOM CD   CP3     0.16 !  /  \ /
ATOM HD1  HA      0.09 !       N(+)
ATOM HD2  HA      0.09 !      / \
ATOM CA   CP1     0.16 !  -CD    HN2
ATOM HA   HB      0.09 !   | \
BOND HN1 N HN2 N       !  HD1 HD2
DONOR HN1 N   
DONOR HN2 N   
IC HN1  CA   *N   CD    0.0000  0.0000  120.0000  0.0000  0.0000
IC HN2  CA   *N   HN1   0.0000  0.0000  120.0000  0.0000  0.0000

PRES ACE          0.00 ! acetylated N-terminus (to create dipeptide)
GROUP                  ! use in generate statement
ATOM CAY  CT3    -0.27 !
ATOM HY1  HA      0.09 ! HY1 HY2 HY3
ATOM HY2  HA      0.09 !    \ | /
ATOM HY3  HA      0.09 !     CAY
GROUP                  !      |
ATOM CY   C       0.51 !      CY=OY
ATOM OY   O      -0.51 !      |
                       !
BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3
DOUBLE OY CY
IMPR CY CAY N OY
IMPR N CY CA HN
CMAP CY  N  CA  C   N  CA  C  NT
ACCEPTOR OY CY
IC CY   N    CA   C     0.0000  0.0000  -60.0000  0.0000  0.0000
IC CY   CA   *N   HN    0.0000  0.0000  180.0000  0.0000  0.0000
IC CAY  CY   N    CA    0.0000  0.0000  180.0000  0.0000  0.0000
IC N    CAY  *CY  OY    0.0000  0.0000  180.0000  0.0000  0.0000
IC OY   CY   CAY  HY1   0.0000  0.0000  180.0000  0.0000  0.0000
IC OY   CY   CAY  HY2   0.0000  0.0000   60.0000  0.0000  0.0000
IC OY   CY   CAY  HY3   0.0000  0.0000  -60.0000  0.0000  0.0000

PRES ACP          0.00 ! acetylated N-terminus (for proline dipeptide)
GROUP                  ! use in generate statement
ATOM CAY  CT3    -0.27 !
ATOM HY1  HA      0.09 ! HY1 HY2 HY3
ATOM HY2  HA      0.09 !    \ | /
ATOM HY3  HA      0.09 !     CAY
GROUP                  !      |
ATOM CY   C       0.51 !      CY=OY
ATOM OY   O      -0.51 !      |
                       !
BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3
DOUBLE OY CY
IMPR CY CAY N OY
IMPR N CY CA CD
CMAP CY  N  CA  C   N  CA  C  NT
ACCEPTOR OY CY
IC CY   N    CA   C     0.0000  0.0000  -60.0000  0.0000  0.0000
IC CY   CA   *N   CD    0.0000  0.0000  180.0000  0.0000  0.0000
IC CAY  CY   N    CA    0.0000  0.0000  180.0000  0.0000  0.0000
IC N    CAY  *CY  OY    0.0000  0.0000  180.0000  0.0000  0.0000
IC OY   CY   CAY  HY1   0.0000  0.0000  180.0000  0.0000  0.0000
IC OY   CY   CAY  HY2   0.0000  0.0000   60.0000  0.0000  0.0000
IC OY   CY   CAY  HY3   0.0000  0.0000  -60.0000  0.0000  0.0000

PRES CTER        -1.00 ! standard C-terminus
GROUP                  ! use in generate statement
ATOM C    CC      0.34 !   OT2(-)
ATOM OT1  OC     -0.67 !  /
ATOM OT2  OC     -0.67 ! -C
DELETE ATOM O          !  \\
BOND C OT2             !   OT1
DOUBLE  C OT1
IMPR C CA OT2 OT1
ACCEPTOR OT1 C   
ACCEPTOR OT2 C   
IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000

PRES CT1          0.00 ! methylated C-terminus from methyl acetate
GROUP                  ! use in generate statement
ATOM N    NH1    -0.47 !
ATOM HN   H       0.31 !          OT1
ATOM CA   CT1     0.17 !     |   //
ATOM HA   HB      0.09 ! -N--CA--C       HT1
ATOM C    CD      0.63 !  |  |    \      /
ATOM OT1  OB     -0.52 ! HN  HA    OT2--CT--HT2
ATOM OT2  OS     -0.34 !                 \
ATOM CT   CT3    -0.14 !                 HT3
ATOM HT1  HA      0.09 !
ATOM HT2  HA      0.09 !
ATOM HT3  HA      0.09 !
DELETE ATOM O   
BOND  C  OT2  OT2 CT   
BOND CT HT1  CT HT2  CT  HT3
DOUBLE C  OT1    
IMPR C CA OT2 OT1
ACCEPTOR OT1 C   
ACCEPTOR OT2 C   
IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000
IC CA   C    OT2  CT    0.0000  0.0000  180.0000  0.0000  0.0000
IC C    OT2  CT   HT1   0.0000  0.0000    0.0000  0.0000  0.0000
IC C    OT2  CT   HT2   0.0000  0.0000  120.0000  0.0000  0.0000
IC C    OT2  CT   HT3   0.0000  0.0000  240.0000  0.0000  0.0000

PRES CT2          0.00 ! amidated C-terminus
GROUP                  ! use in generate statement
ATOM C    CC      0.55 !        
ATOM O    O      -0.55 !     |
GROUP                  !   O=C
ATOM NT   NH2    -0.62 !     |
ATOM HT1  H       0.32 !     NT
ATOM HT2  H       0.30 !    / \
BOND C NT              !  HT1 HT2 (HT1 is cis to O)
BOND NT HT1 NT HT2     !
IMPR C NT CA O C CA NT O   
IMPR NT C HT1 HT2 NT C HT2 HT1   
DONOR HT1 NT   
DONOR HT2 NT   
IC N    CA   C    O     0.0000  0.0000  180.0000  0.0000  0.0000
IC NT   CA   *C   O     0.0000  0.0000  180.0000  0.0000  0.0000
IC CA   C    NT   HT1   0.0000  0.0000  180.0000  0.0000  0.0000
IC HT1  C    *NT  HT2   0.0000  0.0000  180.0000  0.0000  0.0000

PRES CT3          0.00 ! N-Methylamide C-terminus
GROUP                  ! use in generate statement
ATOM C    C       0.51 !
ATOM O    O      -0.51 !      |
GROUP                  !      C=O
ATOM NT   NH1    -0.47 !      | 
ATOM HNT  H       0.31 !      NT-HNT
ATOM CAT  CT3    -0.11 !      |
ATOM HT1  HA      0.09 ! HT1-CAT-HT3
ATOM HT2  HA      0.09 !      | 
ATOM HT3  HA      0.09 !     HT2
                       !
BOND C NT  NT HNT  NT CAT  CAT HT1  CAT HT2  CAT HT3   
IMPR NT C CAT HNT C CA NT O   
CMAP -C  N  CA  C   N  CA  C  NT
DONOR HNT NT   
IC N    CA   C    O     0.0000  0.0000  180.0000  0.0000  0.0000
IC NT   CA   *C   O     0.0000  0.0000  180.0000  0.0000  0.0000
IC C    CAT  *NT  HNT   0.0000  0.0000  180.0000  0.0000  0.0000
IC CA   C    NT   CAT   0.0000  0.0000  180.0000  0.0000  0.0000
IC C    NT   CAT  HT1   0.0000  0.0000   60.0000  0.0000  0.0000
IC C    NT   CAT  HT2   0.0000  0.0000  180.0000  0.0000  0.0000
IC C    NT   CAT  HT3   0.0000  0.0000  -60.0000  0.0000  0.0000

PRES ASPP         0.00 ! patch for protonated aspartic acid, proton on od2
GROUP                  ! via acetic acid, use in a patch statementand
                       ! follow with AUTOgenerate ANGLes DIHEdrals command
ATOM CB   CT2    -0.21 !
ATOM HB1  HA      0.09 ! HB1    OD1
ATOM HB2  HA      0.09 !  |    //
ATOM CG   CD      0.75 ! -CB--CG
ATOM OD1  OB     -0.55 !  |     \
ATOM OD2  OH1    -0.61 ! HB2     OD2-HD2
ATOM HD2  H       0.44 !
BOND OD2 HD2   
DONOR HD2 OD2   
IC HD2  OD2  CG   OD1   0.0000  0.0000  0.0000  0.0000  0.0000

PRES GLUP         0.00 ! patch for protonated glutamic acid, proton on oe2
GROUP                  ! via acetic acid, use in a patch statement and
                       ! follow with AUTOgenerate ANGLes DIHEdrals command
ATOM CG   CT2    -0.21 !
ATOM HG1  HA      0.09 ! HG1    OE1
ATOM HG2  HA      0.09 !  |    //
ATOM CD   CD      0.75 ! -CG--CD
ATOM OE1  OB     -0.55 !  |     \
ATOM OE2  OH1    -0.61 ! HG2     OE2-HE2
ATOM HE2  H       0.44 !
BOND OE2 HE2   
DONOR HE2 OE2   
IC HE2  OE2  CD   OE1   0.0000  0.0000  0.0000  0.0000  0.0000

PRES LSN          0.00 ! patch for neutral lysine based on methylamine
                       ! use in a patch statement
                       ! follow with AUTOgenerate ANGLes DIHEdrals command
!delete atom and reassign charges
DELETE ATOM HZ3
GROUP
ATOM CE   CT2     0.13 
ATOM HE1  HA      0.075
ATOM HE2  HA      0.075
ATOM NZ   NH2    -0.96
ATOM HZ1  HC      0.34
ATOM HZ2  HC      0.34

PRES LINK         0.00 ! linkage for IMAGES or for joining segments
                       ! 1 refers to previous (N terminal)
                       ! 2 refers to next (C terminal)
                       ! use in a patch statement
                       ! follow with AUTOgenerate ANGLes DIHEdrals command
BOND 1C 2N   
!the need for the explicit specification of angles and dihedrals in
!patches linking images has not been tested
!ANGLE 1C 2N 2CA  1CA 1C 2N   
!ANGLE 1O 1C 2N   1C  2N 2HN   
!DIHE 1C  2N  2CA 2C   1C  2N  2CA 2HA  1C  2N  2CA 2CB   
!DIHE 1HA 1CA 1C  2N   1N  1CA 1C  2N   1CB 1CA 1C  2N   
!DIHE 1CA 1C  2N  2HN  1CA 1C  2N  2CA   
!DIHE 1O  1C  2N  2HN  1O  1C  2N  2CA   
IMPR 2N 1C 2CA 2HN  1C 1CA 2N 1O   
IC 1N   1CA  1C   2N    0.0000  0.0000  180.0000  0.0000  0.0000
IC 2N   1CA  *1C  1O    0.0000  0.0000  180.0000  0.0000  0.0000
IC 1CA  1C   2N   2CA   0.0000  0.0000  180.0000  0.0000  0.0000
IC 1C   2N   2CA  2C    0.0000  0.0000  180.0000  0.0000  0.0000
IC 1C   2CA  *2N  2HN   0.0000  0.0000  180.0000  0.0000  0.0000

PRES DISU        -0.36 ! patch for disulfides. Patch must be 1-CYS and 2-CYS.
                       ! use in a patch statement
                       ! follow with AUTOgenerate ANGLes DIHEdrals command
GROUP                  
ATOM 1CB  CT2    -0.10 !
ATOM 1SG  SM     -0.08 !           2SG--2CB--
GROUP                  !          /
ATOM 2SG  SM     -0.08 ! -1CB--1SG
ATOM 2CB  CT2    -0.10 !
DELETE ATOM 1HG1   
DELETE ATOM 2HG1   
BOND 1SG 2SG   
IC 1CA  1CB  1SG  2SG   0.0000  0.0000  180.0000  0.0000  0.0000
IC 1CB  1SG  2SG  2CB   0.0000  0.0000   90.0000  0.0000  0.0000
IC 1SG  2SG  2CB  2CA   0.0000  0.0000  180.0000  0.0000  0.0000

PRES HS2          0.00 ! Patch for neutral His, move proton from ND1 to NE2
                       ! use in a patch statement
                       ! follow with AUTOgenerate ANGLes DIHEdrals command
GROUP                  
ATOM CE1  CPH2    0.25 !                 HE1
ATOM HE1  HR1     0.13 !                 /
ATOM ND1  NR2    -0.70 !   HB1    ND1--CE1
ATOM CG   CPH1    0.22 !   |     /      |
ATOM CB   CT2    -0.08 !  -CB--CG       |
ATOM HB1  HA      0.09 !   |     \      |
ATOM HB2  HA      0.09 !   HB2    CD2--NE2
GROUP                  !           |     \
ATOM NE2  NR1    -0.36 !          HD2    HE2
ATOM HE2  H       0.32
ATOM CD2  CPH1   -0.05
ATOM HD2  HR3     0.09
DELETE ATOM HD1   
DELETE ACCE NE2   
BOND NE2 HE2   
IMPR NE2 CD2 CE1 HE2  NE2 CE1 CD2 HE2   
DONOR HE2 NE2   
ACCEPTOR ND1   
IC CE1  CD2  *NE2 HE2   0.0000  0.0000  180.0000  0.0000  0.0000

! patches for cyclic peptides
PRES LIG1     0.00000 ! linkage for cyclic peptide
                !       1 refers to the C terminus which is a glycine
                !       2 refers to the N terminus 
                !       use in a patch statement, perform initial
                !       generation using first NONE last NONE
                ! follow with AUTOgenerate ANGLes DIHEdrals command
BOND 1C 2N
IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
IC 1N   1CA  1C   2N    0.0000  0.0000 180.0000  0.0000  0.0000
IC 2N   1CA  *1C  1O    0.0000  0.0000 180.0000  0.0000  0.0000
IC 1CA  1C   2N   2CA   0.0000  0.0000 180.0000  0.0000  0.0000
IC 1C   2N   2CA  2C    0.0000  0.0000 180.0000  0.0000  0.0000
IC 1C   2CA  *2N  2HN   0.0000  0.0000 180.0000  0.0000  0.0000

PRES LIG2     0.00000 ! linkage for cyclic peptide
                !       1 refers to the C terminus
                !       2 refers to the N terminus which is a glycine
                !       use in a patch statement, perform initial
                !       generation using first NONE last NONE
                ! follow with AUTOgenerate ANGLes DIHEdrals command
BOND 1C 2N
IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
IC 1N   1CA  1C   2N    0.0000  0.0000 180.0000  0.0000  0.0000
IC 2N   1CA  *1C  1O    0.0000  0.0000 180.0000  0.0000  0.0000
IC 1CA  1C   2N   2CA   0.0000  0.0000 180.0000  0.0000  0.0000
IC 1C   2N   2CA  2C    0.0000  0.0000 180.0000  0.0000  0.0000
IC 1C   2CA  *2N  2HN   0.0000  0.0000 180.0000  0.0000  0.0000

PRES LIG3     0.00000 ! linkage for cyclic peptide
                !       1 refers to the C terminus which is a glycine
                !       2 refers to the N terminus which is a glycine
                !       use in a patch statement, perform initial
                !       generation using first NONE last NONE
                ! follow with AUTOgenerate ANGLes DIHEdrals command
BOND 1C 2N
IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
IC 1N   1CA  1C   2N    0.0000  0.0000 180.0000  0.0000  0.0000
IC 2N   1CA  *1C  1O    0.0000  0.0000 180.0000  0.0000  0.0000
IC 1CA  1C   2N   2CA   0.0000  0.0000 180.0000  0.0000  0.0000
IC 1C   2N   2CA  2C    0.0000  0.0000 180.0000  0.0000  0.0000
IC 1C   2CA  *2N  2HN   0.0000  0.0000 180.0000  0.0000  0.0000

!lipid section
RESI LPPC        0.00 ! deoxylysophosphatidylcholine 
! Polar Head and glycerol backbone
GROUP                 !          H15B
ATOM N    NTL   -0.60 !            |
ATOM C13  CTL5  -0.35 !      H15A-C15-H15C
ATOM H13A HL     0.25 !            | 
ATOM H13B HL     0.25 !    H13B    |    H14A
ATOM H13C HL     0.25 !      |     |     |
ATOM C14  CTL5  -0.35 !H13A-C13----N----C14-H14B     (+)
ATOM H14A HL     0.25 !      |     |     |
ATOM H14B HL     0.25 !    H13C    |    H14C
ATOM H14C HL     0.25 !            |
ATOM C15  CTL5  -0.35 !            |
ATOM H15A HL     0.25 !            |    alpha6
ATOM H15B HL     0.25 !            |  
ATOM H15C HL     0.25 !            |
ATOM C12  CTL2  -0.10 !     H12A--C12---H12B     
ATOM H12A HL     0.25 !            |
ATOM H12B HL     0.25 !            |    
GROUP                 !                  alpha5
ATOM C11  CTL2  -0.08 !            |
ATOM H11A HAL2   0.09 !     H11A--C11---H11B
ATOM H11B HAL2   0.09 !            |     alpha4
ATOM P    PL     1.50 !   (-) O13  O12
ATOM O13  O2L   -0.78 !         \ /      alpha3
ATOM O14  O2L   -0.78 !          P (+)
ATOM O11  OSL   -0.57 !         / \      alpha2
ATOM O12  OSL   -0.57 !   (-) O14  O11
ATOM C1   CTL2  -0.08 !            |     alpha1
ATOM HA   HAL2   0.09 !       HA---C1---HB
ATOM HB   HAL2   0.09 !            |     theta1
GROUP                 !            |
ATOM C2   CTL2  -0.18 !       HR---C2----HS
ATOM HS   HAL2   0.09 !            | 
ATOM HR   HAL2   0.09 !            | 
GROUP                 !            |
ATOM C3   CTL2  -0.05 !       HX---C3---HY 
ATOM HX   HAL2   0.09 !            |
ATOM HY   HAL2   0.09 !            |   gamma1
ATOM O31  OSL   -0.34 !      O32  O31
ATOM C31  CL     0.63 !       \\ /    gamma2
ATOM O32  OBL   -0.52 !        C31
ATOM C32  CTL2  -0.08 !         |     gamma3
ATOM H2X  HAL2   0.09 !  H2X---C32---H2Y
ATOM H2Y  HAL2   0.09 !         |
GROUP                 !
ATOM C33  CTL2  -0.18 !         |
ATOM H3X  HAL2   0.09 !  H3X---C33---H3Y 
ATOM H3Y  HAL2   0.09 !         |
GROUP                 !
ATOM C34  CTL2  -0.18 !         |
ATOM H4X  HAL2   0.09 !  H4X---C34---H4Y
ATOM H4Y  HAL2   0.09 !         |
GROUP                 !
ATOM C35  CTL2  -0.18 !         |
ATOM H5X  HAL2   0.09 !  H5X---C35---H5Y
ATOM H5Y  HAL2   0.09 !         |
GROUP                 !
ATOM C36  CTL2  -0.18 !         |
ATOM H6X  HAL2   0.09 !  H6X---C36---H6Y
ATOM H6Y  HAL2   0.09 !         |
GROUP                 !
ATOM C37  CTL2  -0.18 !         |
ATOM H7X  HAL2   0.09 !  H7X---C37---H7Y
ATOM H7Y  HAL2   0.09 !         |
GROUP                 !
ATOM C38  CTL2  -0.18 !         |
ATOM H8X  HAL2   0.09 !  H8X---C38---H8Y
ATOM H8Y  HAL2   0.09 !         |
GROUP                 !
ATOM C39  CTL2  -0.18 !         |
ATOM H9X  HAL2   0.09 !  H9X---C39---H9Y 
ATOM H9Y  HAL2   0.09 !         |
GROUP                 !
ATOM C310 CTL2  -0.18 !         |
ATOM H10X HAL2   0.09 ! H10X---C310--H10Y
ATOM H10Y HAL2   0.09 !         |
GROUP                 !
ATOM C311 CTL2  -0.18 !         |
ATOM H11X HAL2   0.09 ! H11X---C311--H11Y
ATOM H11Y HAL2   0.09 !         |
GROUP                 !
ATOM C312 CTL3  -0.27 !         |
ATOM H12X HAL3   0.09 ! H12X---C312--H12Y
ATOM H12Y HAL3   0.09 !         |
ATOM H12Z HAL3   0.09 !        H12Z
                      !
! Polar Head
BOND  N    C13       N    C14       N    C15       
BOND  C13  H13A      C13  H13B      C13  H13C 
BOND  C14  H14A      C14  H14B      C14  H14C 
BOND  C15  H15A      C15  H15B      C15  H15C 
BOND  N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12   
BOND  O12  P         P    O11       P    O13       P    O14 
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11       
BOND  C2   HS        C2    HR       C2   C3
BOND  C3   HX        C3    HY       C3   O31

! Chain #3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33 
BOND  C33  H3X       C33  H3Y       C33  C34 
BOND  C34  H4X       C34  H4Y       C34  C35 
BOND  C35  H5X       C35  H5Y       C35  C36 
BOND  C36  H6X       C36  H6Y       C36  C37 
BOND  C37  H7X       C37  H7Y       C37  C38 
BOND  C38  H8X       C38  H8Y       C38  C39 
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 H12Z

IMPR C31 O31 C32 O32 

! Polar head (angle names from Sundaralingam)
IC       C2    C1    O11   P      0.0  0.0  180.0  0.0  0.0 !alpha1
IC       C1    O11   P     O12    0.0  0.0  180.0  0.0  0.0 !alpha2
IC       O11   O12  *P     O13    0.0  0.0  120.0  0.0  0.0
IC       O11   O12  *P     O14    0.0  0.0  240.0  0.0  0.0
IC       O11   P     O12   C11    0.0  0.0  180.0  0.0  0.0 !alpha3
IC       O12   C12  *C11   H11A   0.0  0.0  120.0  0.0  0.0
IC       O12   C12  *C11   H11B   0.0  0.0  240.0  0.0  0.0
IC       P     O12   C11   C12    0.0  0.0  180.0  0.0  0.0 !alpha4
IC       N     C11  *C12   H12A   0.0  0.0  120.0  0.0  0.0
IC       N     C11  *C12   H12B   0.0  0.0  240.0  0.0  0.0
IC       O12   C11   C12   N      0.0  0.0  180.0  0.0  0.0 !alpha5
IC       C11   C12   N     C13    0.0  0.0  180.0  0.0  0.0 !alpha6
IC       C12   C13  *N     C14    0.0  0.0  120.0  0.0  0.0
IC       C12   C13  *N     C15    0.0  0.0  240.0  0.0  0.0

! Glycerol
IC       O11   C1    C2    C3     0.0  0.0  120.0  0.0  0.0 !theta1
IC       C1    C2    C3    O31    0.0  0.0  180.0  0.0  0.0 !theta3

! Chain 3
IC       C2    C3    O31   C31    0.0  0.0 -120.0  0.0  0.0 !gamma1
IC       C3    O31   C31   C32    0.0  0.0  180.0  0.0  0.0 !gamma2
IC       O31   C31   C32   C33    0.0  0.0  180.0  0.0  0.0 !gamma3
IC       C32   O31  *C31   O32    0.0  0.0  180.0  0.0  0.0
IC       C31   C32   C33   C34    0.0  0.0  180.0  0.0  0.0 !gamma4
IC       C32   C33   C34   C35    0.0  0.0  180.0  0.0  0.0 !gamma5
IC       C33   C34   C35   C36    0.0  0.0  180.0  0.0  0.0 !gamma6
IC       C34   C35   C36   C37    0.0  0.0  180.0  0.0  0.0 !gamma7
IC       C35   C36   C37   C38    0.0  0.0  180.0  0.0  0.0 !gamma8
IC       C36   C37   C38   C39    0.0  0.0  180.0  0.0  0.0 !gamma9
IC       C37   C38   C39   C310   0.0  0.0  180.0  0.0  0.0 !gamma10
IC       C38   C39   C310  C311   0.0  0.0  180.0  0.0  0.0 !gamma11
IC       C39   C310  C311  C312   0.0  0.0  180.0  0.0  0.0 !gamma12

RESI GPE          0.00 ! L-alpha-glycerylphosphorylethanolamine
!
GROUP                  !
ATOM N     NH3L  -0.30 !           HN2
ATOM HN1   HCL    0.33 !            |
ATOM HN2   HCL    0.33 !  (+) HN1---N---HN3
ATOM HN3   HCL    0.33 !            |
ATOM C12   CTL2   0.13 !            |
ATOM H12A  HAL2   0.09 !     H12A--C12---H12B
ATOM H12B  HAL2   0.09 !            |
GROUP                  !            |     alpha5
ATOM C11  CTL2   -0.08 !            |
ATOM H11A HAL2    0.09 !     H11A--C11---H11B
ATOM H11B HAL2    0.09 !            |     alpha4
ATOM P    PL      1.50 !   (-) O13  O12
ATOM O13  O2L    -0.78 !         \ /      alpha3
ATOM O14  O2L    -0.78 !          P (+)
ATOM O11  OSL    -0.57 !         / \      alpha2
ATOM O12  OSL    -0.57 !   (-) O14  O11
ATOM C1   CTL2   -0.08 !            |     alpha1
ATOM HA   HAL2    0.09 !       HA---C1---HB
ATOM HB   HAL2    0.09 !            |     theta1
GROUP                  !            | 
ATOM C2  CTL1     0.14 !            |
ATOM HS  HAL1     0.09 !         HS-C2-OH2-HO2
ATOM OH2  OHL    -0.66 !            |
ATOM HO2  HOL     0.43 !            |       
GROUP                  !            |  
ATOM C3  CTL2     0.05 !            |
ATOM HX  HAL2     0.09 !         HX-C3-OH3-HO3
ATOM HY  HAL2     0.09 !            |
ATOM OH3  OHL    -0.66 !            HY
ATOM HO3  HOL     0.43 !
! Polar Head
BOND  N    HN1       N    HN2       N    HN3       N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12
BOND  O12  P         P    O11       P    O13       P    O14
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11
BOND  C2   HS        C2    C3       C2   OH2
BOND  C3   HX        C3    HY       C3   OH3
BOND  OH2  HO2
BOND  OH3  HO3
!
! Polar head (angle names from Sundaralingam)
IC       C2    C1    O11   P      0.0  0.0  180.0  0.0  0.0 !alpha1
IC       C1    O11   P     O12    0.0  0.0  180.0  0.0  0.0 !alpha2
IC       O11   O12  *P     O13    0.0  0.0  120.0  0.0  0.0
IC       O11   O12  *P     O14    0.0  0.0  240.0  0.0  0.0
IC       O11   P     O12   C11    0.0  0.0  180.0  0.0  0.0 !alpha3
IC       O12   C12  *C11   H11A   0.0  0.0  120.0  0.0  0.0
IC       O12   C12  *C11   H11B   0.0  0.0  240.0  0.0  0.0
IC       P     O12   C11   C12    0.0  0.0  180.0  0.0  0.0 !alpha4
IC       N     C11  *C12   H12A   0.0  0.0  120.0  0.0  0.0
IC       N     C11  *C12   H12B   0.0  0.0  240.0  0.0  0.0
IC       O12   C11   C12   N      0.0  0.0  180.0  0.0  0.0 !alpha5
IC       C11   C12   N     HN1    0.0  0.0  180.0  0.0  0.0 !alpha6
IC       C12   HN1  *N     HN2    0.0  0.0  120.0  0.0  0.0
IC       C12   HN1  *N     HN3    0.0  0.0  240.0  0.0  0.0
! Glycerol
IC       O11   C1    C2    C3     0.0  0.0  120.0  0.0  0.0 !theta1
IC       C1    C2    C3    OH3    0.0  0.0  180.0  0.0  0.0 !theta3
IC       C1    C3   *C2    OH2    0.0  0.0 -120.0  0.0  0.0
! for stereo-specific phopholipid at carbon C2 (labeled hydrogen S)
IC       O11   C2   *C1    HA     0.0  0.0 +120.0  0.0  0.0
IC       O11   C2   *C1    HB     0.0  0.0 -120.0  0.0  0.0
IC       OH2   C1   *C2    HS     0.0  0.0 +120.0  0.0  0.0
IC       OH3   C2   *C3    HX     0.0  0.0 +120.0  0.0  0.0
IC       OH3   C2   *C3    HY     0.0  0.0 -120.0  0.0  0.0
IC       C1    C2    OH2   HO2    0.0  0.0  180.0  0.0  0.0 !beta1
IC       C2    C3    OH3   HO3    0.0  0.0 -120.0  0.0  0.0 !gamma1

RESI DLPE         0.00 ! 1,2 dilauroyl-DL-Phosphatidylethanolamine
!
!  R1 - CH2        
!       |          (angles and atom names from Sundaralingam)
!  R2 - CH
!       |
!       CH2 - PO4 - CH2 - CH2 - NH3
!
! Polar Head and glycerol backbone
GROUP                  !
ATOM N     NH3L  -0.30 !           HN2
ATOM HN1   HCL    0.33 !            |
ATOM HN2   HCL    0.33 !  (+) HN1---N---HN3
ATOM HN3   HCL    0.33 !            |
ATOM C12   CTL2   0.13 !            |
ATOM H12A  HAL2   0.09 !     H12A--C12---H12B
ATOM H12B  HAL2   0.09 !            |
GROUP                  !            |     alpha5
ATOM C11  CTL2   -0.08 !            |
ATOM H11A HAL2    0.09 !     H11A--C11---H11B
ATOM H11B HAL2    0.09 !            |     alpha4
ATOM P    PL      1.50 !   (-) O13  O12
ATOM O13  O2L    -0.78 !         \ /      alpha3
ATOM O14  O2L    -0.78 !          P (+)
ATOM O11  OSL    -0.57 !         / \      alpha2
ATOM O12  OSL    -0.57 !   (-) O14  O11
ATOM C1   CTL2   -0.08 !            |     alpha1
ATOM HA   HAL2    0.09 !      H1A---C1---H1B
ATOM HB   HAL2    0.09 !            |     theta1
GROUP                  !            |
ATOM C2   CTL1    0.04 !       HS---C2- - - - - - -
ATOM HS   HAL1    0.09 !            | beta1        |
ATOM O21  OSL    -0.34 !       O22  O21          theta3
ATOM C21  CL      0.63 !        \\ /  beta2        |
ATOM O22  OBL    -0.52 !          C21
ATOM C22  CTL2   -0.08 !          |   beta3        |
ATOM H2R  HAL2    0.09 !   H2R---C22---H2S
ATOM H2S  HAL2    0.09 !          |                |
GROUP                  !              beta4
ATOM C3   CTL2   -0.05 !          |                |
ATOM HX   HAL2    0.09 !                      HX---C3---HY
ATOM HY   HAL2    0.09 !          |                |   gamma1
ATOM O31  OSL    -0.34 !                      O32  O31
ATOM C31  CL      0.63 !          |            \\ /    gamma2
ATOM O32  OBL    -0.52 !                         C31
ATOM C32  CTL2   -0.08 !          |              |     gamma3
ATOM H2X  HAL2    0.09 !                  H2X---C32---H2Y
ATOM H2Y  HAL2    0.09 !          |              |
GROUP                  !                               gamma4
ATOM C23  CTL2   -0.18 !          |              |
ATOM H3R  HAL2    0.09 !   H3R ---C23---H3S
ATOM H3S  HAL2    0.09 !          |              |
GROUP                  !
ATOM C24  CTL2   -0.18 !          |
ATOM H4R  HAL2    0.09 !   H4R ---C24---H4S      |
ATOM H4S  HAL2    0.09 !          |
GROUP                  !
ATOM C25  CTL2   -0.18 !          |              |
ATOM H5R  HAL2    0.09 !   H5R ---C25---H5S
ATOM H5S  HAL2    0.09 !          |              |
GROUP                  !
ATOM C26  CTL2   -0.18 !          |
ATOM H6R  HAL2    0.09 !   H6R ---C26---H6S      |
ATOM H6S  HAL2    0.09 !          |
GROUP                  !
ATOM C27  CTL2   -0.18 !          |              |
ATOM H7R  HAL2    0.09 !   H7R ---C27---H7S
ATOM H7S  HAL2    0.09 !          |              |
GROUP                  !
ATOM C28  CTL2   -0.18 !          |
ATOM H8R  HAL2    0.09 !   H8R ---C28---H8S      |
ATOM H8S  HAL2    0.09 !          |
GROUP                  !
ATOM C29  CTL2   -0.18 !          |              |
ATOM H9R  HAL2    0.09 !   H9R ---C29---H9S
ATOM H9S  HAL2    0.09 !          |              |
GROUP                  !
ATOM C210 CTL2   -0.18 !          |
ATOM H10R HAL2    0.09 !   H10R---C210--H10S     |
ATOM H10S HAL2    0.09 !          |
GROUP                  !
ATOM C211 CTL2   -0.18 !          |              |
ATOM H11R HAL2    0.09 !   H11R---C211--H11S
ATOM H11S HAL2    0.09 !          |              |
GROUP                  !
ATOM C212 CTL3   -0.27 !          |
ATOM H12R HAL3    0.09 !   H12R---C212--H12S     |
ATOM H12S HAL3    0.09 !          |
ATOM H12T HAL3    0.09 !         H12T            |
GROUP                  !
ATOM C33  CTL2   -0.18 !                         |
ATOM H3X  HAL2    0.09 !                  H3X ---C33---H3Y
ATOM H3Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C34  CTL2   -0.18 !                         |
ATOM H4X  HAL2    0.09 !                  H4X ---C34---H4Y
ATOM H4Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C35  CTL2   -0.18 !                         |
ATOM H5X  HAL2    0.09 !                  H5X ---C35---H5Y
ATOM H5Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C36  CTL2   -0.18 !                         |
ATOM H6X  HAL2    0.09 !                  H6X ---C36---H6Y
ATOM H6Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C37  CTL2   -0.18 !                         |
ATOM H7X  HAL2    0.09 !                  H7X ---C37---H7Y
ATOM H7Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C38  CTL2   -0.18 !                         |
ATOM H8X  HAL2    0.09 !                  H8X ---C38---H8Y
ATOM H8Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C39  CTL2   -0.18 !                         |
ATOM H9X  HAL2    0.09 !                  H9X ---C39---H9Y
ATOM H9Y  HAL2    0.09 !                         |
GROUP                  !
ATOM C310 CTL2   -0.18 !                         |
ATOM H10X HAL2    0.09 !                  H10X---C310--H10Y
ATOM H10Y HAL2    0.09 !                         |
GROUP                  !
ATOM C311 CTL2   -0.18 !                         |
ATOM H11X HAL2    0.09 !                  H11X---C311--H11Y
ATOM H11Y HAL2    0.09 !                         |
GROUP                  !
ATOM C312 CTL3   -0.27 !                         |
ATOM H12X HAL3    0.09 !                  H12X---C312--H12Y
ATOM H12Y HAL3    0.09 !                         |
ATOM H12Z HAL3    0.09 !                         H12Z
 
! Polar Head
BOND  N    HN1       N    HN2       N    HN3       N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12
BOND  O12  P         P    O11       P    O13       P    O14
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11
BOND  C2   HS        C2    C3       C2   O21
BOND  C3   HX        C3    HY       C3   O31
! Chain #2
BOND  O21  C21
BOND  C21  C22
DOUBLE  C21  O22
BOND  C22  H2R       C22  H2S       C22  C23
BOND  C23  H3R       C23  H3S       C23  C24
BOND  C24  H4R       C24  H4S       C24  C25
BOND  C25  H5R       C25  H5S       C25  C26
BOND  C26  H6R       C26  H6S       C26  C27
BOND  C27  H7R       C27  H7S       C27  C28
BOND  C28  H8R       C28  H8S       C28  C29
BOND  C29  H9R       C29  H9S       C29  C210
BOND  C210 H10R      C210 H10S      C210 C211
BOND  C211 H11R      C211 H11S      C211 C212
BOND  C212 H12R      C212 H12S      C212 H12T
! Chain #3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33
BOND  C33  H3X       C33  H3Y       C33  C34
BOND  C34  H4X       C34  H4Y       C34  C35
BOND  C35  H5X       C35  H5Y       C35  C36
BOND  C36  H6X       C36  H6Y       C36  C37
BOND  C37  H7X       C37  H7Y       C37  C38
BOND  C38  H8X       C38  H8Y       C38  C39
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 H12Z

IMPR C21 O21 C22 O22    C31 O31 C32 O32 
! Polar head (angle names from Sundaralingam)
IC       C2    C1    O11   P      0.0  0.0  180.0  0.0  0.0 !alpha1
IC       C1    O11   P     O12    0.0  0.0  180.0  0.0  0.0 !alpha2
IC       O11   O12  *P     O13    0.0  0.0  120.0  0.0  0.0
IC       O11   O12  *P     O14    0.0  0.0  240.0  0.0  0.0
IC       O11   P     O12   C11    0.0  0.0  180.0  0.0  0.0 !alpha3
IC       O12   C12  *C11   H11A   0.0  0.0  120.0  0.0  0.0
IC       O12   C12  *C11   H11B   0.0  0.0  240.0  0.0  0.0
IC       P     O12   C11   C12    0.0  0.0  180.0  0.0  0.0 !alpha4
IC       N     C11  *C12   H12A   0.0  0.0  120.0  0.0  0.0
IC       N     C11  *C12   H12B   0.0  0.0  240.0  0.0  0.0
IC       O12   C11   C12   N      0.0  0.0  180.0  0.0  0.0 !alpha5
IC       C11   C12   N     HN1    0.0  0.0  180.0  0.0  0.0 !alpha6
IC       C12   HN1  *N     HN2    0.0  0.0  120.0  0.0  0.0
IC       C12   HN1  *N     HN3    0.0  0.0  240.0  0.0  0.0
! Glycerol
IC       O11   C1    C2    C3     0.0  0.0  120.0  0.0  0.0 !theta1
IC       C1    C2    C3    O31    0.0  0.0  180.0  0.0  0.0 !theta3
IC       C1    C3   *C2    O21    0.0  0.0 -120.0  0.0  0.0
! for stereo-specific phopholipid at carbon C2 (labeled hydrogen S)
IC       O11   C2   *C1    HA     0.0  0.0 +120.0  0.0  0.0
IC       O11   C2   *C1    HB     0.0  0.0 -120.0  0.0  0.0
IC       O21   C1   *C2    HS     0.0  0.0 +120.0  0.0  0.0
IC       O31   C2   *C3    HX     0.0  0.0 +120.0  0.0  0.0
IC       O31   C2   *C3    HY     0.0  0.0 -120.0  0.0  0.0
! Chain 1
IC       C1    C2    O21   C21    0.0  0.0  180.0  0.0  0.0 !beta1
IC       C2    O21   C21   C22    0.0  0.0  120.0  0.0  0.0 !beta2
IC       O21   C21   C22   C23    0.0  0.0  180.0  0.0  0.0 !beta3
IC       C22   O21  *C21   O22    0.0  0.0  180.0  0.0  0.0
IC       C21   C22   C23   C24    0.0  0.0  180.0  0.0  0.0 !beta4
IC       C22   C23   C24   C25    0.0  0.0  180.0  0.0  0.0 !beta5
IC       C23   C24   C25   C26    0.0  0.0  180.0  0.0  0.0 !beta6
IC       C24   C25   C26   C27    0.0  0.0  180.0  0.0  0.0 !beta7
IC       C25   C26   C27   C28    0.0  0.0  180.0  0.0  0.0 !beta8
IC       C26   C27   C28   C29    0.0  0.0  180.0  0.0  0.0 !beta9
IC       C27   C28   C29   C210   0.0  0.0  180.0  0.0  0.0 !beta10
IC       C28   C29   C210  C211   0.0  0.0  180.0  0.0  0.0 !beta11
IC       C29   C210  C211  C212   0.0  0.0  180.0  0.0  0.0 !beta12
! Chain 2
IC       C2    C3    O31   C31    0.0  0.0 -120.0  0.0  0.0 !gamma1
IC       C3    O31   C31   C32    0.0  0.0  180.0  0.0  0.0 !gamma2
IC       O31   C31   C32   C33    0.0  0.0  180.0  0.0  0.0 !gamma3
IC       C32   O31  *C31   O32    0.0  0.0  180.0  0.0  0.0
IC       C31   C32   C33   C34    0.0  0.0  180.0  0.0  0.0 !gamma4
IC       C32   C33   C34   C35    0.0  0.0  180.0  0.0  0.0 !gamma5
IC       C33   C34   C35   C36    0.0  0.0  180.0  0.0  0.0 !gamma6
IC       C34   C35   C36   C37    0.0  0.0  180.0  0.0  0.0 !gamma7
IC       C35   C36   C37   C38    0.0  0.0  180.0  0.0  0.0 !gamma8
IC       C36   C37   C38   C39    0.0  0.0  180.0  0.0  0.0 !gamma9
IC       C37   C38   C39   C310   0.0  0.0  180.0  0.0  0.0 !gamma10
IC       C38   C39   C310  C311   0.0  0.0  180.0  0.0  0.0 !gamma11
IC       C39   C310  C311  C312   0.0  0.0  180.0  0.0  0.0 !gamma12

RESI DMPC         0.00 ! 1,2 dimiristoyl-SN-glycero-3-Phosphorylcholine
!
!  R1 - CH2        
!       |          (angles and atom names from Sundaralingam)
!  R2 - CH
!       |
!       CH2 - PO4 - CH2 - CH2 - N(CH3)3
!
! Polar Head and glycerol backbone
GROUP                 !          H15B
ATOM N    NTL   -0.60 !            |
ATOM C13  CTL5  -0.35 !      H15A-C15-H15C
ATOM H13A HL     0.25 !            | 
ATOM H13B HL     0.25 !    H13B    |    H14A
ATOM H13C HL     0.25 !      |     |     |
ATOM C14  CTL5  -0.35 !H13A-C13----N----C14-H14B     (+)
ATOM H14A HL     0.25 !      |     |     |
ATOM H14B HL     0.25 !    H13C    |    H14C
ATOM H14C HL     0.25 !            |
ATOM C15  CTL5  -0.35 !            |
ATOM H15A HL     0.25 !            |    alpha6
ATOM H15B HL     0.25 !            |  
ATOM H15C HL     0.25 !            |
ATOM C12  CTL2  -0.10 !     H12A--C12---H12B     
ATOM H12A HL     0.25 !            |
ATOM H12B HL     0.25 !            |    
GROUP                 !                  alpha5
ATOM C11  CTL2  -0.08 !            |
ATOM H11A HAL2   0.09 !     H11A--C11---H11B
ATOM H11B HAL2   0.09 !            |     alpha4
ATOM P    PL     1.50 !   (-) O13  O12
ATOM O13  O2L   -0.78 !         \ /      alpha3
ATOM O14  O2L   -0.78 !          P (+)
ATOM O11  OSL   -0.57 !         / \      alpha2
ATOM O12  OSL   -0.57 !   (-) O14  O11
ATOM C1   CTL2  -0.08 !            |     alpha1
ATOM HA   HAL2   0.09 !       HA---C1---HB
ATOM HB   HAL2   0.09 !            |     theta1
GROUP                 !            |
ATOM C2   CTL1   0.04 !       HS---C2- - - - - - -
ATOM HS   HAL1   0.09 !            | beta1        |
ATOM O21  OSL   -0.34 !       O22  O21          theta3
ATOM C21  CL     0.63 !        \\ /  beta2        |
ATOM O22  OBL   -0.52 !          C21
ATOM C22  CTL2  -0.08 !          |   beta3        |
ATOM H2R  HAL2   0.09 !   H2R---C22---H2S
ATOM H2S  HAL2   0.09 !          |                |
GROUP                 !              beta4
ATOM C3   CTL2  -0.05 !          |                |
ATOM HX   HAL2   0.09 !                      HX---C3---HY
ATOM HY   HAL2   0.09 !          |                |   gamma1
ATOM O31  OSL   -0.34 !                      O32  O31
ATOM C31  CL     0.63 !          |            \\ /    gamma2
ATOM O32  OBL   -0.52 !                         C31
ATOM C32  CTL2  -0.08 !          |              |     gamma3
ATOM H2X  HAL2   0.09 !                  H2X---C32---H2Y
ATOM H2Y  HAL2   0.09 !          |              |
GROUP                 !                               gamma4
ATOM C23  CTL2  -0.18 !          |              |
ATOM H3R  HAL2   0.09 !   H3R ---C23---H3S
ATOM H3S  HAL2   0.09 !          |              |
GROUP                 !
ATOM C24  CTL2  -0.18 !          |
ATOM H4R  HAL2   0.09 !   H4R ---C24---H4S      |
ATOM H4S  HAL2   0.09 !          |
GROUP                 !
ATOM C25  CTL2  -0.18 !          |              |
ATOM H5R  HAL2   0.09 !   H5R ---C25---H5S
ATOM H5S  HAL2   0.09 !          |              |
GROUP                 !
ATOM C26  CTL2  -0.18 !          |
ATOM H6R  HAL2   0.09 !   H6R ---C26---H6S      |
ATOM H6S  HAL2   0.09 !          |
GROUP                 !
ATOM C27  CTL2  -0.18 !          |              |
ATOM H7R  HAL2   0.09 !   H7R ---C27---H7S
ATOM H7S  HAL2   0.09 !          |              |
GROUP                 !
ATOM C28  CTL2  -0.18 !          |
ATOM H8R  HAL2   0.09 !   H8R ---C28---H8S      |
ATOM H8S  HAL2   0.09 !          |
GROUP                 !
ATOM C29  CTL2  -0.18 !          |              |
ATOM H9R  HAL2   0.09 !   H9R ---C29---H9S
ATOM H9S  HAL2   0.09 !          |              |
GROUP                 !
ATOM C210 CTL2  -0.18 !          |
ATOM H10R HAL2   0.09 !   H10R---C210--H10S     |
ATOM H10S HAL2   0.09 !          |
GROUP                 !
ATOM C211 CTL2  -0.18 !          |              |
ATOM H11R HAL2   0.09 !   H11R---C211--H11S
ATOM H11S HAL2   0.09 !          |              |
GROUP                 !
ATOM C212 CTL2  -0.18 !          |
ATOM H12R HAL2   0.09 !   H12R---C212--H12S     |
ATOM H12S HAL2   0.09 !          |
GROUP                 !
ATOM C213 CTL2  -0.18 !          |              |
ATOM H13R HAL2   0.09 !   H13R---C213--H13S
ATOM H13S HAL2   0.09 !          |              |
GROUP                 !
ATOM C214 CTL3  -0.27 !          |
ATOM H14R HAL3   0.09 !   H14R---C214--H14S     |
ATOM H14S HAL3   0.09 !          |
ATOM H14T HAL3   0.09 !         H14T            |
GROUP                 !
ATOM C33  CTL2  -0.18 !                         |
ATOM H3X  HAL2   0.09 !                  H3X ---C33---H3Y
ATOM H3Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C34  CTL2  -0.18 !                         |
ATOM H4X  HAL2   0.09 !                  H4X ---C34---H4Y
ATOM H4Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C35  CTL2  -0.18 !                         |
ATOM H5X  HAL2   0.09 !                  H5X ---C35---H5Y
ATOM H5Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C36  CTL2  -0.18 !                         |
ATOM H6X  HAL2   0.09 !                  H6X ---C36---H6Y
ATOM H6Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C37  CTL2  -0.18 !                         |
ATOM H7X  HAL2   0.09 !                  H7X ---C37---H7Y
ATOM H7Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C38  CTL2  -0.18 !                         |
ATOM H8X  HAL2   0.09 !                  H8X ---C38---H8Y
ATOM H8Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C39  CTL2  -0.18 !                         |
ATOM H9X  HAL2   0.09 !                  H9X ---C39---H9Y
ATOM H9Y  HAL2   0.09 !                         |
GROUP                 !
ATOM C310 CTL2  -0.18 !                         |
ATOM H10X HAL2   0.09 !                  H10X---C310--H10Y
ATOM H10Y HAL2   0.09 !                         |
GROUP                 !
ATOM C311 CTL2  -0.18 !                         |
ATOM H11X HAL2   0.09 !                  H11X---C311--H11Y
ATOM H11Y HAL2   0.09 !                         |
GROUP                 !
ATOM C312 CTL2  -0.18 !                         |
ATOM H12X HAL2   0.09 !                  H12X---C312--H12Y
ATOM H12Y HAL2   0.09 !                         |
GROUP                 !
ATOM C313 CTL2  -0.18 !                         |
ATOM H13X HAL2   0.09 !                  H13X---C313--H13Y
ATOM H13Y HAL2   0.09 !                         |
GROUP                 !
ATOM C314 CTL3  -0.27 !                         |
ATOM H14X HAL3   0.09 !                  H14X---C314--H14Y
ATOM H14Y HAL3   0.09 !                         |
ATOM H14Z HAL3   0.09 !                         H14Z
 
! Polar Head
BOND  N    C13       N    C14       N    C15       
BOND  C13  H13A      C13  H13B      C13  H13C 
BOND  C14  H14A      C14  H14B      C14  H14C 
BOND  C15  H15A      C15  H15B      C15  H15C 
BOND  N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12   
BOND  O12  P         P    O11       P    O13       P    O14 
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11
BOND  C2   HS        C2    C3       C2   O21
BOND  C3   HX        C3    HY       C3   O31
! Chain #2
BOND  O21  C21
BOND  C21  C22
DOUBLE C21  O22 
BOND  C22  H2R       C22  H2S       C22  C23
BOND  C23  H3R       C23  H3S       C23  C24
BOND  C24  H4R       C24  H4S       C24  C25
BOND  C25  H5R       C25  H5S       C25  C26
BOND  C26  H6R       C26  H6S       C26  C27
BOND  C27  H7R       C27  H7S       C27  C28
BOND  C28  H8R       C28  H8S       C28  C29
BOND  C29  H9R       C29  H9S       C29  C210
BOND  C210 H10R      C210 H10S      C210 C211
BOND  C211 H11R      C211 H11S      C211 C212
BOND  C212 H12R      C212 H12S      C212 C213
BOND  C213 H13R      C213 H13S      C213 C214
BOND  C214 H14R      C214 H14S      C214 H14T
! Chain #3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33
BOND  C33  H3X       C33  H3Y       C33  C34
BOND  C34  H4X       C34  H4Y       C34  C35
BOND  C35  H5X       C35  H5Y       C35  C36
BOND  C36  H6X       C36  H6Y       C36  C37
BOND  C37  H7X       C37  H7Y       C37  C38
BOND  C38  H8X       C38  H8Y       C38  C39
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 C313
BOND  C313 H13X      C313 H13Y      C313 C314
BOND  C314 H14X      C314 H14Y      C314 H14Z

IMPR C21 O21 C22 O22   C31 O31 C32 O32

! Polar head (angle names from Sundaralingam)
IC       C2    C1    O11   P      0.0  0.0  180.0  0.0  0.0 !alpha1
IC       C1    O11   P     O12    0.0  0.0  180.0  0.0  0.0 !alpha2
IC       O11   O12  *P     O13    0.0  0.0  120.0  0.0  0.0
IC       O11   O12  *P     O14    0.0  0.0  240.0  0.0  0.0
IC       O11   P     O12   C11    0.0  0.0  180.0  0.0  0.0 !alpha3
IC       O12   C12  *C11   H11A   0.0  0.0  120.0  0.0  0.0
IC       O12   C12  *C11   H11B   0.0  0.0  240.0  0.0  0.0
IC       P     O12   C11   C12    0.0  0.0  180.0  0.0  0.0 !alpha4
IC       N     C11  *C12   H12A   0.0  0.0  120.0  0.0  0.0
IC       N     C11  *C12   H12B   0.0  0.0  240.0  0.0  0.0
IC       O12   C11   C12   N      0.0  0.0  180.0  0.0  0.0 !alpha5
IC       C11   C12   N     C13    0.0  0.0  180.0  0.0  0.0 !alpha6
IC       C12   C13  *N     C14    0.0  0.0  120.0  0.0  0.0
IC       C12   C13  *N     C15    0.0  0.0  240.0  0.0  0.0

! Glycerol
IC       O11   C1    C2    C3     0.0  0.0  120.0  0.0  0.0 !theta1
IC       C1    C2    C3    O31    0.0  0.0  180.0  0.0  0.0 !theta3
IC       C1    C3   *C2    O21    0.0  0.0 -120.0  0.0  0.0
! for stereo-specific phopholipid at carbon C2 (labeled hydrogen S)
IC       O11   C2   *C1    HA     0.0  0.0 +120.0  0.0  0.0
IC       O11   C2   *C1    HB     0.0  0.0 -120.0  0.0  0.0
IC       O21   C1   *C2    HS     0.0  0.0 +120.0  0.0  0.0
IC       O31   C2   *C3    HX     0.0  0.0 +120.0  0.0  0.0
IC       O31   C2   *C3    HY     0.0  0.0 -120.0  0.0  0.0
! Chain 1
IC       C1    C2    O21   C21    0.0  0.0  180.0  0.0  0.0 !beta1
IC       C2    O21   C21   C22    0.0  0.0  120.0  0.0  0.0 !beta2
IC       O21   C21   C22   C23    0.0  0.0  180.0  0.0  0.0 !beta3
IC       C22   O21  *C21   O22    0.0  0.0  180.0  0.0  0.0
IC       C21   C22   C23   C24    0.0  0.0  180.0  0.0  0.0 !beta4
IC       C22   C23   C24   C25    0.0  0.0  180.0  0.0  0.0 !beta5
IC       C23   C24   C25   C26    0.0  0.0  180.0  0.0  0.0 !beta6
IC       C24   C25   C26   C27    0.0  0.0  180.0  0.0  0.0 !beta7
IC       C25   C26   C27   C28    0.0  0.0  180.0  0.0  0.0 !beta8
IC       C26   C27   C28   C29    0.0  0.0  180.0  0.0  0.0 !beta9
IC       C27   C28   C29   C210   0.0  0.0  180.0  0.0  0.0 !beta10
IC       C28   C29   C210  C211   0.0  0.0  180.0  0.0  0.0 !beta11
IC       C29   C210  C211  C212   0.0  0.0  180.0  0.0  0.0 !beta12
IC       C210  C211  C212  C213   0.0  0.0  180.0  0.0  0.0 !beta13
IC       C211  C212  C213  C214   0.0  0.0  180.0  0.0  0.0 !beta14
! Chain 2
IC       C2    C3    O31   C31    0.0  0.0 -120.0  0.0  0.0 !gamma1
IC       C3    O31   C31   C32    0.0  0.0  180.0  0.0  0.0 !gamma2
IC       O31   C31   C32   C33    0.0  0.0  180.0  0.0  0.0 !gamma3
IC       C32   O31  *C31   O32    0.0  0.0  180.0  0.0  0.0
IC       C31   C32   C33   C34    0.0  0.0  180.0  0.0  0.0 !gamma4
IC       C32   C33   C34   C35    0.0  0.0  180.0  0.0  0.0 !gamma5
IC       C33   C34   C35   C36    0.0  0.0  180.0  0.0  0.0 !gamma6
IC       C34   C35   C36   C37    0.0  0.0  180.0  0.0  0.0 !gamma7
IC       C35   C36   C37   C38    0.0  0.0  180.0  0.0  0.0 !gamma8
IC       C36   C37   C38   C39    0.0  0.0  180.0  0.0  0.0 !gamma9
IC       C37   C38   C39   C310   0.0  0.0  180.0  0.0  0.0 !gamma10
IC       C38   C39   C310  C311   0.0  0.0  180.0  0.0  0.0 !gamma11
IC       C39   C310  C311  C312   0.0  0.0  180.0  0.0  0.0 !gamma12
IC       C310  C311  C312  C313   0.0  0.0  180.0  0.0  0.0 !gamma13
IC       C311  C312  C313  C314   0.0  0.0  180.0  0.0  0.0 !gamma14
 
RESI SDS         -1.00 ! Dodecylsulphate
                       ! based on methylsulfate
GROUP
ATOM S    SL      1.33 !           OS2(-1)
ATOM OS1  OSL    -0.28 !             |
ATOM OS2  O2L    -0.65 !   (-) OS2--S(+2)--OS4 (-)
ATOM OS3  O2L    -0.65 !             |
ATOM OS4  O2L    -0.65 !            OS1
ATOM C1   CTL2   -0.28 !              \
ATOM H11  HAL2    0.09 !          H11-C1-H12
ATOM H12  HAL2    0.09 !               |
GROUP                  !               |
ATOM C2   CTL2   -0.18 !          H21-C2-H22
ATOM H21  HAL2    0.09 !               |
ATOM H22  HAL2    0.09 !               |
GROUP                  !               |
ATOM C3   CTL2   -0.18 !          H31-C3-H32
ATOM H31  HAL2    0.09 !               |
ATOM H32  HAL2    0.09 !               |
GROUP                  !               |
ATOM C4   CTL2   -0.18 !          H41-C4-H42
ATOM H41  HAL2    0.09 !               |
ATOM H42  HAL2    0.09 !               |
GROUP                  !               |
ATOM C5   CTL2   -0.18 !          H51-C5-H52
ATOM H51  HAL2    0.09 !               |
ATOM H52  HAL2    0.09 !               |
GROUP                  !               |
ATOM C6   CTL2   -0.18 !          H61-C6-H62
ATOM H61  HAL2    0.09 !               |
ATOM H62  HAL2    0.09 !               |
GROUP                  !               |
ATOM C7   CTL2   -0.18 !          H71-C7-H72
ATOM H71  HAL2    0.09 !               |
ATOM H72  HAL2    0.09 !               |
GROUP                  !               |
ATOM C8   CTL2   -0.18 !          H81-C8-H82
ATOM H81  HAL2    0.09 !               |
ATOM H82  HAL2    0.09 !               |
GROUP                  !               |
ATOM C9   CTL2   -0.18 !          H91-C9-H92
ATOM H91  HAL2    0.09 !               |
ATOM H92  HAL2    0.09 !               |
GROUP                  !               |
ATOM C10  CTL2   -0.18 !         H101-C10-H102
ATOM H101 HAL2    0.09 !               |
ATOM H102 HAL2    0.09 !               |
GROUP                  !               |
ATOM C11  CTL2   -0.18 !         H111-C11-H112
ATOM H111 HAL2    0.09 !               |
ATOM H112 HAL2    0.09 !               |
GROUP                  !               |
ATOM C12  CTL3   -0.27 !         H121-C12-H123
ATOM H121 HAL3    0.09 !               |
ATOM H122 HAL3    0.09 !             H122
ATOM H123 HAL3    0.09 !

BOND  S   OS1 S   OS2  S   OS3  S  OS4 
BOND  OS1 C1  C1  H11  C1  H12  
BOND  C1  C2  C2  H21  C2  H22
BOND  C2  C3  C3  H31  C3  H32
BOND  C3  C4  C4  H41  C4  H42
BOND  C4  C5  C5  H51  C5  H52
BOND  C5  C6  C6  H61  C6  H62
BOND  C6  C7  C7  H71  C7  H72
BOND  C7  C8  C8  H81  C8  H82
BOND  C8  C9  C9  H91  C9  H92
BOND  C9  C10 C10 H101 C10 H102
BOND  C10 C11 C11 H111 C11 H112
BOND  C11 C12 C12 H121 C12 H122 C12 H123

ACCE  OS1
ACCE  OS2
ACCE  OS3
ACCE  OS4

IC C2   OS1  OS2  S    2.56     179.99      0.0      40.1      0.00
IC OS1  OS2  *S   OS3  2.37      40.1     120.0       0.00     0.00
IC OS1  OS2  *S   OS4  2.37      40.1    -120.0       0.00     0.00
IC OS2  S    OS1  C1   0.00       0.00    180.0       0.00     0.00
IC OS4  S    OS2  OS1  1.4530   113.50   -113.75     40.11     2.3733
IC OS2  S    OS2  OS3  1.4522     0.00      0.00     33.26     2.4296
IC OS3  S    OS1  OS4  1.4530   105.51    121.17     35.54     2.4088
IC OS1  S    OS3  OS2  1.5716   105.51    112.45     33.24     2.4296
IC C1   OS1  S    OS2  1.4263   114.59   -180.00    103.34     1.4522
IC S    OS1  C1   OS3  1.5716   114.59    -30.52     56.05     2.8947
IC OS1  S    OS4  OS2  1.5716   105.51   -112.45     33.24     2.4296
IC OS1  S    OS2  OS3  1.5716   103.34   -113.75     33.26     2.4296
IC OS1  S    OS3  OS2  1.5716   105.51    112.45     33.24     2.4296
IC OS4  S    OS2  OS1  1.4530   113.50   -113.75     40.11     2.3733
IC OS4  S    OS3  OS1  1.4530   114.15    115.37     38.95     2.4088
IC OS3  S    OS2  OS1  1.4530   113.50    113.75     40.11     2.3733
IC OS4  S    OS1  C1   1.4530   105.51    -60.58     114.59    1.4263
IC OS2  S    OS1  C1   1.4522   103.34   -180.00     114.59    1.4263
IC OS3  S    OS1  C1   1.4530   105.51     60.58     114.59    1.4263
! REMAINDER IS ALL TRANS
IC S    OS1  C1   C2   0.0        0.00    180.00       0.0     0.0
IC OS1  C1   C2   C3   0.0        0.00    180.00       0.0     0.0
IC C1   C2   C3   C4   0.0        0.00    180.00       0.0     0.0
IC C2   C3   C4   C5   0.0        0.00    180.00       0.0     0.0
IC C3   C4   C5   C6   0.0        0.00    180.00       0.0     0.0
IC C4   C5   C6   C7   0.0        0.00    180.00       0.0     0.0
IC C5   C6   C7   C8   0.0        0.00    180.00       0.0     0.0
IC C6   C7   C8   C9   0.0        0.00    180.00       0.0     0.0
IC C7   C8   C9   C10  0.0        0.00    180.00       0.0     0.0
IC C8   C9   C10  C11  0.0        0.00    180.00       0.0     0.0
IC C9   C10  C11  C12  0.0        0.00    180.00       0.0     0.0
IC OS1  C2   *C1  H11  0.0        0.00    120.00       0.0     0.0
IC OS1  C2   *C1  H12  0.0        0.00   -120.00       0.0     0.0
IC C1   C3   *C2  H21  0.0        0.00    120.00       0.0     0.0
IC C1   C3   *C2  H22  0.0        0.00   -120.00       0.0     0.0
IC C2   C4   *C3  H31  0.0        0.00    120.00       0.0     0.0
IC C2   C4   *C3  H32  0.0        0.00   -120.00       0.0     0.0
IC C3   C5   *C4  H41  0.0        0.00    120.00       0.0     0.0
IC C3   C5   *C4  H42  0.0        0.00   -120.00       0.0     0.0
IC C4   C6   *C5  H51  0.0        0.00    120.00       0.0     0.0
IC C4   C6   *C5  H52  0.0        0.00   -120.00       0.0     0.0
IC C5   C7   *C6  H61  0.0        0.00    120.00       0.0     0.0
IC C5   C7   *C6  H62  0.0        0.00   -120.00       0.0     0.0
IC C6   C8   *C7  H71  0.0        0.00    120.00       0.0     0.0
IC C6   C8   *C7  H72  0.0        0.00   -120.00       0.0     0.0
IC C7   C9   *C8  H81  0.0        0.00    120.00       0.0     0.0
IC C7   C9   *C8  H82  0.0        0.00   -120.00       0.0     0.0
IC C8   C10  *C9  H91  0.0        0.00    120.00       0.0     0.0
IC C8   C10  *C9  H92  0.0        0.00   -120.00       0.0     0.0
IC C9   C11  *C10 H101 0.0        0.00    120.00       0.0     0.0
IC C9   C11  *C10 H102 0.0        0.00   -120.00       0.0     0.0
IC C10  C12  *C11 H111 0.0        0.00    120.00       0.0     0.0
IC C10  C12  *C11 H112 0.0        0.00   -120.00       0.0     0.0
IC C10  C11  C12  H121 0.0        0.00    180.00       0.0     0.0
IC C11  H121 *C12 H122 0.0        0.00    120.00       0.0     0.0
IC C11  H121 *C12 H123 0.0        0.00   -120.00       0.0     0.0

RESI POPC         0.00 ! 1-palmytoil-2-oleoyl-sn-glycero-
!                        3-Phosphatidylcholine
!
! (May 14, 1999 Carlos F. Lopez)
!
!  Palmytoil - CH2        
!              |  
!      Oleyl - CH
!              |     (-)              (+)
!              CH2 - PO4 - CH2 - CH2 - N-(CH3)3
!
! Polar Head and glycerol backbone
GROUP                  !                 H31
ATOM N    NTL    -0.60 !                 |
ATOM C11  CTL2   -0.10 !             H33-C13-H32
ATOM C12  CTL5   -0.35 !                 |
ATOM C13  CTL5   -0.35 !           H21   |   H43
ATOM C14  CTL5   -0.35 !            |    |   |
ATOM H11  HL      0.25 !       H22-C12---N---C14-H42   (+)
ATOM H12  HL      0.25 !            |    |   |
ATOM H21  HL      0.25 !            H23  |   H41
ATOM H22  HL      0.25 !                 |
ATOM H23  HL      0.25 !                 |
ATOM H31  HL      0.25 !                 |
ATOM H32  HL      0.25 !             H11-C11-H12
ATOM H33  HL      0.25 !                 |
ATOM H41  HL      0.25 !                 |
ATOM H42  HL      0.25 !                 |
ATOM H43  HL      0.25 !                 |
GROUP                  !                 |
ATOM C15  CTL2   -0.08 !                 |
ATOM H51  HAL2    0.09 !           H51---C15---H52
ATOM H52  HAL2    0.09 !                 |
GROUP                  !                 |
ATOM P1   PL      1.50 !       (-) O3   O1
ATOM O3   O2L    -0.78 !             \ /
ATOM O4   O2L    -0.78 !              P1 (+)
ATOM O1   OSL    -0.57 !             / \
ATOM O2   OSL    -0.57 !       (-) O4   O2
GROUP                  !                 |
ATOM C1   CTL2   -0.08 !                 |     alpha1
ATOM HA   HAL2    0.09 !            HA---C1---HB
ATOM HB   HAL2    0.09 !                 |     theta1
GROUP                  !                 |
ATOM C2   CTL1    0.04 !            HS---C2--------------
ATOM HS   HAL1    0.09 !                 | beta1        |
ATOM O21  OSL    -0.34 !            O22  O21          theta3
ATOM C21  CL      0.63 !             \\ /  beta2        |
ATOM O22  OBL    -0.52 !               C21              |
ATOM C22  CTL2   -0.08 !               |   beta3        |
ATOM H2R  HAL2    0.09 !        H2R---C22---H2S         |
ATOM H2S  HAL2    0.09 !               |                |
GROUP                  !               |    beta4       |
ATOM C3   CTL2   -0.05 !               |                |
ATOM HX   HAL2    0.09 !               |           HX---C3---HY
ATOM HY   HAL2    0.09 !               |                |   gamma1
ATOM O31  OSL    -0.34 !               |           O32  O31
ATOM C31  CL      0.63 !               |            \\ /    gamma2
ATOM O32  OBL    -0.52 !               |              C31
ATOM C32  CTL2   -0.08 !               |              |     gamma3
ATOM H2X  HAL2    0.09 !               |        H2X---C32---H2Y
ATOM H2Y  HAL2    0.09 !               |              |
GROUP                  !               |              |      gamma4
ATOM C23  CTL2   -0.18 !               |              |
ATOM H3R  HAL2    0.09 !        H3R ---C23---H3S      |
ATOM H3S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C24  CTL2   -0.18 !               |              |
ATOM H4R  HAL2    0.09 !        H4R ---C24---H4S      |
ATOM H4S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C25  CTL2   -0.18 !               |              |
ATOM H5R  HAL2    0.09 !        H5R ---C25---H5S      |
ATOM H5S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C26  CTL2   -0.18 !               |              |
ATOM H6R  HAL2    0.09 !        H6R ---C26---H6S      |
ATOM H6S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C27  CTL2   -0.18 !               |              |
ATOM H7R  HAL2    0.09 !        H7R ---C27---H7S      |
ATOM H7S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C28  CTL2   -0.18 !               |              |
ATOM H8R  HAL2    0.09 !        H8R ---C28---H8S      |
ATOM H8S  HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C29  CEL1   -0.15 !               |              |
ATOM H91  HEL1    0.15 !        H91 ---C29            |
GROUP                  !               ||  (CIS)      |
ATOM C210 CEL1   -0.15 !               ||             |
ATOM H101 HEL1    0.15 !        H101---C210           |
GROUP                  !               |              |
ATOM C211 CTL2   -0.18 !               |              |
ATOM H11R HAL2    0.09 !        H11R---C211--H11S     |
ATOM H11S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C212 CTL2   -0.18 !               |              |
ATOM H12R HAL2    0.09 !        H12R---C212--H12S     |
ATOM H12S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C213 CTL2   -0.18 !               |              |
ATOM H13R HAL2    0.09 !        H13R---C213--H13S     |
ATOM H13S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C214 CTL2   -0.18 !               |              |
ATOM H14R HAL2    0.09 !        H14R---C214--H14S     |
ATOM H14S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C215 CTL2   -0.18 !               |              |
ATOM H15R HAL2    0.09 !        H15R---C215--H15S     |
ATOM H15S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C216 CTL2   -0.18 !               |              |
ATOM H16R HAL2    0.09 !        H16R---C216--H16S     |
ATOM H16S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C217 CTL2   -0.18 !               |              |
ATOM H17R HAL2    0.09 !        H17R---C217--H17S     |
ATOM H17S HAL2    0.09 !               |              |
GROUP                  !               |              |
ATOM C218 CTL3   -0.27 !               |              |
ATOM H18R HAL3    0.09 !        H18R---C218--H18S     |
ATOM H18S HAL3    0.09 !               |              |
ATOM H18T HAL3    0.09 !              H18T            |
GROUP                  !                              |
ATOM C33  CTL2   -0.18 !                              |
ATOM H3X  HAL2    0.09 !                       H3X ---C33---H3Y
ATOM H3Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C34  CTL2   -0.18 !                              |
ATOM H4X  HAL2    0.09 !                       H4X ---C34---H4Y
ATOM H4Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C35  CTL2   -0.18 !                              |
ATOM H5X  HAL2    0.09 !                       H5X ---C35---H5Y
ATOM H5Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C36  CTL2   -0.18 !                              |
ATOM H6X  HAL2    0.09 !                       H6X ---C36---H6Y
ATOM H6Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C37  CTL2   -0.18 !                              |
ATOM H7X  HAL2    0.09 !                       H7X ---C37---H7Y
ATOM H7Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C38  CTL2   -0.18 !                              |
ATOM H8X  HAL2    0.09 !                       H8X ---C38---H8Y
ATOM H8Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C39  CTL2   -0.18 !                              |
ATOM H9X  HAL2    0.09 !                       H9X ---C39---H9Y
ATOM H9Y  HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C310 CTL2   -0.18 !                              |
ATOM H10X HAL2    0.09 !                       H10X---C310--H10Y
ATOM H10Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C311 CTL2   -0.18 !                              |
ATOM H11X HAL2    0.09 !                       H11X---C311--H11Y
ATOM H11Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C312 CTL2   -0.18 !                              |
ATOM H12X HAL2    0.09 !                       H12X---C312--H12Y
ATOM H12Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C313 CTL2   -0.18 !                              |
ATOM H13X HAL2    0.09 !                       H13X---C313--H13Y
ATOM H13Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C314 CTL2   -0.18 !                              |
ATOM H14X HAL2    0.09 !                       H14X---C314--H14Y
ATOM H14Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C315 CTL2   -0.18 !                              |
ATOM H15X HAL2    0.09 !                       H15X---C315--H15Y
ATOM H15Y HAL2    0.09 !                              |
GROUP                  !                              |
ATOM C316 CTL3   -0.27 !                              |
ATOM H16X HAL3    0.09 !                       H16X---C316--H16Y
ATOM H16Y HAL3    0.09 !                              |
ATOM H16Z HAL3    0.09 !                              H16Z
 
!BONDING FROM PC
BOND N     C11       N     C12      N     C13     N     C14
BOND C11   H11       C11   H12      C11   C15
BOND C12   H21       C12   H22      C12   H23
BOND C13   H31       C13   H32      C13   H33
BOND C14   H41       C14   H42      C14   H43
BOND C15   H51       C15   H52
BOND P1    O1        P1    O2       P1    O3      P1    O4    
BOND O1    C15       O2    C1

! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        
BOND  C2   HS        C2    C3       C2   O21
BOND  C3   HX        C3    HY       C3   O31
! Chain from C2
BOND  O21  C21
BOND  C21  C22
DOUBLE  C21  O22
BOND  C22  H2R       C22  H2S       C22  C23
BOND  C23  H3R       C23  H3S       C23  C24
BOND  C24  H4R       C24  H4S       C24  C25
BOND  C25  H5R       C25  H5S       C25  C26
BOND  C26  H6R       C26  H6S       C26  C27
BOND  C27  H7R       C27  H7S       C27  C28
BOND  C28  H8R       C28  H8S       C28  C29
BOND  C29  H91       
DOUBLE  C29 C210
BOND  C210 H101      C210 C211
BOND  C211 H11R      C211 H11S      C211 C212
BOND  C212 H12R      C212 H12S      C212 C213
BOND  C213 H13R      C213 H13S      C213 C214
BOND  C214 H14R      C214 H14S      C214 C215
BOND  C215 H15R      C215 H15S      C215 C216
BOND  C216 H16R      C216 H16S      C216 C217
BOND  C217 H17R      C217 H17S      C217 C218
BOND  C218 H18R      C218 H18S      C218 H18T
! Chain From C3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33
BOND  C33  H3X       C33  H3Y       C33  C34
BOND  C34  H4X       C34  H4Y       C34  C35
BOND  C35  H5X       C35  H5Y       C35  C36
BOND  C36  H6X       C36  H6Y       C36  C37
BOND  C37  H7X       C37  H7Y       C37  C38
BOND  C38  H8X       C38  H8Y       C38  C39
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 C313
BOND  C313 H13X      C313 H13Y      C313 C314
BOND  C314 H14X      C314 H14Y      C314 C315
BOND  C315 H15X      C315 H15Y      C315 C316
BOND  C316 H16X      C316 H16Y      C316 H16Z

IMPR C21 O21 C22 O22    C31 O31 C32 O32

!IC table from IC generate, geometry is guessed
IC C12  C11  *N   C13  1.4999  109.15  122.15  111.71   1.4949
IC C12  C11  *N   C14  1.4999  109.15 -116.51  109.19   1.5011
IC C12  N    C11  C15  1.4999  109.15   43.57  118.04   1.5524
IC C15  N    *C11 H11  1.5524  118.04 -121.93  109.13   1.0811
IC H11  N    *C11 H12  1.0811  109.13 -117.56  108.83   1.0835
IC C11  N    C12  H21  1.5284  109.15  -59.57  108.41   1.0953
IC H21  N    *C12 H22  1.0953  108.41 -116.60  113.14   1.0854
IC H21  N    *C12 H23  1.0953  108.41  118.64  112.84   1.0777
IC C11  N    C13  H31  1.5284  111.71  -61.34  110.98   1.0826
IC H31  N    *C13 H32  1.0826  110.98  121.24  110.98   1.0826
IC H31  N    *C13 H33  1.0826  110.98 -119.19  110.09   1.0845
IC C11  N    C14  H41  1.5284  109.19  173.62  112.23   1.0785
IC H41  N    *C14 H42  1.0785  112.23  125.69  112.79   1.0778
IC H41  N    *C14 H43  1.0785  112.23 -117.12  108.08   1.0983
IC N    C11  C15  O1   1.5284  118.04   63.61  111.07   1.4249
IC O1   C11  *C15 H51  1.4249  111.07 -126.47  109.40   1.1165
IC H51  C11  *C15 H52  1.1165  109.40 -115.09  108.53   1.1137
IC C11  C15  O1   P1   1.5524  111.07 -132.50  121.66   1.5873
IC C15  O1   P1   O2   1.4249  121.66   95.32   99.37   1.5870
IC O2   O1   *P1  O3   1.5870   99.37 -113.40  108.96   1.4773
IC O2   O1   *P1  O4   1.5870   99.37  114.27  109.52   1.4735
IC O1   P1   O2   C1   1.5873   99.37 -136.11  119.34   1.4276
IC P1   O2   C1   C2   1.5870  119.34 -174.88  109.28   1.5468
IC C2   O2   *C1  HA   1.5468  109.28  119.70  111.34   1.1169
IC HA   O2   *C1  HB   1.1169  111.34  119.72  110.33   1.1141
IC O2   C1   C2   O21  1.4276  109.28 -167.70  109.50   1.4378
IC O21  C1   *C2  C3   1.4378  109.50 -121.42  111.45   1.5543
IC C3   C1   *C2  HS   1.5543  111.45 -117.17  108.32   1.1156
IC C1   C2   O21  C21  1.5468  109.50   90.28  116.64   1.3217
IC C2   O21  C21  C22  1.4378  116.64  174.47  109.18   1.5303
IC C22  O21  *C21 O22  1.5303  109.18 -178.13  126.27   1.2213
IC O21  C21  C22  C23  1.3217  109.18  -78.33  110.83   1.5447
IC C23  C21  *C22 H2R  1.5447  110.83  121.63  109.32   1.1103
IC H2R  C21  *C22 H2S  1.1103  109.32  117.81  107.94   1.1092
IC C1   C2   C3   O31  1.5468  111.45 -172.66  111.94   1.4454
IC O31  C2   *C3  HX   1.4454  111.94 -126.15  109.39   1.1150
IC HX   C2   *C3  HY   1.1150  109.39 -114.93  107.39   1.1133
IC C2   C3   O31  C31  1.5543  111.94  -96.66  116.55   1.3325
IC C3   O31  C31  C32  1.4454  116.55  177.97  109.29   1.5306
IC C32  O31  *C31 O32  1.5306  109.29 -179.43  126.40   1.2162
IC O31  C31  C32  C33  1.3325  109.29 -177.61  111.07   1.5445
IC C33  C31  *C32 H2X  1.5445  111.07  120.97  108.77   1.1094
IC H2X  C31  *C32 H2Y  1.1094  108.77  118.39  108.38   1.1099
IC C21  C22  C23  C24  1.5303  110.83  177.84  113.15   1.5345
IC C24  C22  *C23 H3R  1.5345  113.15 -120.52  109.51   1.1149
IC H3R  C22  *C23 H3S  1.1149  109.51 -117.98  109.32   1.1137
IC C22  C23  C24  C25  1.5447  113.15  174.44  112.06   1.5345
IC C25  C23  *C24 H4R  1.5345  112.06  121.05  109.09   1.1140
IC H4R  C23  *C24 H4S  1.1140  109.09  117.86  109.72   1.1131
IC C23  C24  C25  C26  1.5345  112.06  175.38  112.95   1.5340
IC C26  C24  *C25 H5R  1.5340  112.95 -121.08  109.34   1.1131
IC H5R  C24  *C25 H5S  1.1131  109.34 -117.43  108.99   1.1132
IC C24  C25  C26  C27  1.5345  112.95  174.94  112.21   1.5351
IC C27  C25  *C26 H6R  1.5351  112.21  121.27  109.00   1.1134
IC H6R  C25  *C26 H6S  1.1134  109.00  117.60  109.50   1.1130
IC C25  C26  C27  C28  1.5340  112.21  175.67  112.60   1.5394
IC C28  C26  *C27 H7R  1.5394  112.60 -121.40  108.58   1.1142
IC H7R  C26  *C27 H7S  1.1142  108.58 -116.93  108.44   1.1140
IC C26  C27  C28  C29  1.5351  112.60  178.25  111.01   1.5083
IC C29  C27  *C28 H8R  1.5083  111.01  119.62  107.18   1.1139
IC H8R  C27  *C28 H8S  1.1139  107.18  115.86  109.35   1.1118
IC C27  C28  C29  C210 1.5391  111.34 -141.40  127.31   1.3462
IC C210 C28  *C29 H91  1.3462  127.31 -176.71  114.35   1.1001
IC C28  C29  C210 C211 1.5073  127.31    1.24  127.43   1.5089
IC C211 C29  *C21 H101 1.5089  127.43  179.21  118.33   1.1011
IC C29  C210 C211 C212 1.3462  127.43 -120.91  110.88   1.5393
IC C212 C210 *C21 H11R 1.5393  110.88  121.06  112.51   1.1124
IC H11R C210 *C21 H11S 1.1124  112.51  119.00  109.81   1.1127
IC C210 C211 C212 C213 1.5089  110.88 -176.36  112.76   1.5347
IC C213 C211 *C21 H12R 1.5347  112.76 -120.93  109.33   1.1142
IC H12R C211 *C21 H12S 1.1142  109.33 -118.17  109.94   1.1138
IC C211 C212 C213 C214 1.5393  112.76 -179.47  112.21   1.5338
IC C214 C212 *C21 H13R 1.5338  112.21  121.29  109.31   1.1130
IC H13R C212 *C21 H13S 1.1130  109.31  117.74  109.05   1.1131
IC C212 C213 C214 C215 1.5347  112.21 -178.99  112.92   1.5339
IC C215 C213 *C21 H14R 1.5339  112.92 -121.37  109.00   1.1134
IC H14R C213 *C21 H14S 1.1134  109.00 -117.34  109.08   1.1132
IC C213 C214 C215 C216 1.5338  112.92  179.95  112.20   1.5339
IC C216 C214 *C21 H15R 1.5339  112.20  121.17  109.14   1.1131
IC H15R C214 *C21 H15S 1.1131  109.14  117.63  109.22   1.1132
IC C214 C215 C216 C217 1.5339  112.20  179.53  112.96   1.5328
IC C217 C215 *C21 H16R 1.5328  112.96 -121.41  109.07   1.1135
IC H16R C215 *C21 H16S 1.1135  109.07 -117.43  109.05   1.1130
IC C215 C216 C217 C218 1.5339  112.96 -179.21  113.03   1.5305
IC C218 C216 *C21 H17R 1.5305  113.03  121.55  108.80   1.1140
IC H17R C216 *C21 H17S 1.1140  108.80  116.88  108.83   1.1142
IC C216 C217 C218 H18R 1.5328  113.03   60.41  110.37   1.1113
IC H18R C217 *C21 H18S 1.1113  110.37 -119.78  110.49   1.1115
IC H18R C217 *C21 H18T 1.1113  110.37  120.07  110.59   1.1111
IC C31  C32  C33  C34  1.5333  111.40  179.66  112.54   1.5345
IC C34  C32  *C33 H3X  1.5345  112.54 -121.73  109.66   1.1133
IC H3X  C32  *C33 H3Y  1.1133  109.66 -117.45  109.37   1.1151
IC C32  C33  C34  C35  1.5440  112.54  178.40  112.54   1.5346
IC C35  C33  *C34 H4X  1.5346  112.54  121.75  110.03   1.1131
IC H4X  C33  *C34 H4Y  1.1131  110.03  117.75  108.84   1.1139
IC C33  C34  C35  C36  1.5345  112.54 -175.14  112.09   1.5349
IC C36  C34  *C35 H5X  1.5349  112.09 -122.26  109.27   1.1127
IC H5X  C34  *C35 H5Y  1.1127  109.27 -117.42  109.08   1.1138
IC C34  C35  C36  C37  1.5346  112.09  174.19  113.84   1.5368
IC C37  C35  *C36 H6X  1.5368  113.84  122.38  109.13   1.1124
IC H6X  C35  *C36 H6Y  1.1124  109.13  117.02  108.50   1.1143
IC C35  C36  C37  C38  1.5349  113.84   65.26  113.87   1.5343
IC C38  C36  *C37 H7X  1.5343  113.87  120.83  108.55   1.1137
IC H7X  C36  *C37 H7Y  1.1137  108.55  116.91  109.10   1.1132
IC C36  C37  C38  C39  1.5368  113.87  178.14  112.45   1.5354
IC C39  C37  *C38 H8X  1.5354  112.45  121.43  109.97   1.1123
IC H8X  C37  *C38 H8Y  1.1123  109.97  117.71  108.91   1.1127
IC C37  C38  C39  C310 1.5343  112.45 -176.66  111.96   1.5320
IC C310 C38  *C39 H9X  1.5320  111.96  120.68  109.20   1.1133
IC H9X  C38  *C39 H9Y  1.1133  109.20  117.81  109.34   1.1127
IC C38  C39  C310 C311 1.5354  111.96  178.35  113.81   1.5336
IC C311 C39  *C31 H10X 1.5336  113.81 -120.14  108.22   1.1126
IC H10X C39  *C31 H10Y 1.1126  108.22 -117.07  109.45   1.1132
IC C39  C310 C311 C312 1.5320  113.81 -175.46  111.16   1.5334
IC C312 C310 *C31 H11X 1.5334  111.16  120.27  109.12   1.1138
IC H11X C310 *C31 H11Y 1.1138  109.12  118.20  110.02   1.1119
IC C310 C311 C312 C313 1.5336  111.16  173.60  113.47   1.5330
IC C313 C311 *C31 H12X 1.5330  113.47 -120.74  108.01   1.1140
IC H12X C311 *C31 H12Y 1.1140  108.01 -116.85  109.45   1.1130
IC C311 C312 C313 C314 1.5334  113.47 -174.75  111.86   1.5335
IC C314 C312 *C31 H13X 1.5335  111.86  120.28  108.66   1.1135
IC H13X C312 *C31 H13Y 1.1135  108.66  118.03  110.08   1.1125
IC C312 C313 C314 C315 1.5330  111.86  175.21  113.05   1.5325
IC C315 C313 *C31 H14X 1.5325  113.05 -120.81  108.37   1.1133
IC H14X C313 *C31 H14Y 1.1133  108.37 -117.18  109.40   1.1131
IC C313 C314 C315 C316 1.5335  113.05 -177.76  112.89   1.5300
IC C316 C314 *C31 H15X 1.5300  112.89  121.41  108.55   1.1149
IC H15X C314 *C31 H15Y 1.1149  108.55  117.05  109.21   1.1136
IC C314 C315 C316 H16X 1.5325  112.89   57.15  110.07   1.1113
IC H16X C315 *C31 H16Y 1.1113  110.07 -119.27  110.55   1.1106
IC H16X C315 *C31 H16Z 1.1113  110.07  120.81  110.70   1.1116

RESI POPE         0.00 ! 1-palmytoil-2-oleoyl-sn-glycero-
!                        3-Phosphatidylethanolamine
!
! (May 14, 1999 Carlos F. Lopez)
!
!  Palmytoil - CH2        
!              |  
!      Oleyl - CH
!              |
!              CH2 - PO4 - CH2 - CH2 - NH3
!
! Polar Head and glycerol backbone
GROUP                  !
ATOM N     NH3L  -0.30 !           HN2
ATOM HN1   HCL    0.33 !            |
ATOM HN2   HCL    0.33 !  (+) HN1---N---HN3
ATOM HN3   HCL    0.33 !            |
ATOM C12   CTL2   0.13 !            |
ATOM H12A  HAL2   0.09 !     H12A--C12---H12B
ATOM H12B  HAL2   0.09 !            |
GROUP                  !            |     alpha5
ATOM C11  CTL2   -0.08 !            |
ATOM H11A HAL2    0.09 !     H11A--C11---H11B
ATOM H11B HAL2    0.09 !            |     alpha4
ATOM P    PL      1.50 !   (-) O13  O12
ATOM O13  O2L    -0.78 !         \ /      alpha3
ATOM O14  O2L    -0.78 !          P (+)
ATOM O11  OSL    -0.57 !         / \      alpha2
ATOM O12  OSL    -0.57 !   (-) O14  O11
ATOM C1   CTL2   -0.08 !            |     alpha1
ATOM HA   HAL2    0.09 !       HA---C1---HB
ATOM HB   HAL2    0.09 !            |     theta1
GROUP                  !            |
ATOM C2   CTL1    0.04 !       HS---C2--------------
ATOM HS   HAL1    0.09 !            | beta1        |
ATOM O21  OSL    -0.34 !       O22  O21          theta3
ATOM C21  CL      0.63 !        \\ /  beta2        |
ATOM O22  OBL    -0.52 !          C21              |
ATOM C22  CTL2   -0.08 !          |   beta3        |
ATOM H2R  HAL2    0.09 !   H2R---C22---H2S         |
ATOM H2S  HAL2    0.09 !          |                |
GROUP                  !          |    beta4       |
ATOM C3   CTL2   -0.05 !          |                |
ATOM HX   HAL2    0.09 !          |           HX---C3---HY
ATOM HY   HAL2    0.09 !          |                |   gamma1
ATOM O31  OSL    -0.34 !          |           O32  O31
ATOM C31  CL      0.63 !          |            \\ /    gamma2
ATOM O32  OBL    -0.52 !          |              C31
ATOM C32  CTL2   -0.08 !          |              |     gamma3
ATOM H2X  HAL2    0.09 !          |        H2X---C32---H2Y
ATOM H2Y  HAL2    0.09 !          |              |
GROUP                  !          |              |      gamma4
ATOM C23  CTL2   -0.18 !          |              |
ATOM H3R  HAL2    0.09 !   H3R ---C23---H3S      |
ATOM H3S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C24  CTL2   -0.18 !          |              |
ATOM H4R  HAL2    0.09 !   H4R ---C24---H4S      |
ATOM H4S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C25  CTL2   -0.18 !          |              |
ATOM H5R  HAL2    0.09 !   H5R ---C25---H5S      |
ATOM H5S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C26  CTL2   -0.18 !          |              |
ATOM H6R  HAL2    0.09 !   H6R ---C26---H6S      |
ATOM H6S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C27  CTL2   -0.18 !          |              |
ATOM H7R  HAL2    0.09 !   H7R ---C27---H7S      |
ATOM H7S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C28  CTL2   -0.18 !          |              |
ATOM H8R  HAL2    0.09 !   H8R ---C28---H8S      |
ATOM H8S  HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C29  CEL1   -0.15 !          |              |
ATOM H91  HEL1    0.15 !   H91 ---C29            |
GROUP                  !          ||  (CIS)      |
ATOM C210 CEL1   -0.15 !          ||             |
ATOM H101 HEL1    0.15 !   H101---C210           |
GROUP                  !          |              |
ATOM C211 CTL2   -0.18 !          |              |
ATOM H11R HAL2    0.09 !   H11R---C211--H11S     |
ATOM H11S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C212 CTL2   -0.18 !          |              |
ATOM H12R HAL2    0.09 !   H12R---C212--H12S     |
ATOM H12S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C213 CTL2   -0.18 !          |              |
ATOM H13R HAL2    0.09 !   H13R---C213--H13S     |
ATOM H13S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C214 CTL2   -0.18 !          |              |
ATOM H14R HAL2    0.09 !   H14R---C214--H14S     |
ATOM H14S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C215 CTL2   -0.18 !          |              |
ATOM H15R HAL2    0.09 !   H15R---C215--H15S     |
ATOM H15S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C216 CTL2   -0.18 !          |              |
ATOM H16R HAL2    0.09 !   H16R---C216--H16S     |
ATOM H16S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C217 CTL2   -0.18 !          |              |
ATOM H17R HAL2    0.09 !   H17R---C217--H17S     |
ATOM H17S HAL2    0.09 !          |              |
GROUP                  !          |              |
ATOM C218 CTL3   -0.27 !          |              |
ATOM H18R HAL3    0.09 !   H18R---C218--H18S     |
ATOM H18S HAL3    0.09 !          |              |
ATOM H18T HAL3    0.09 !         H18T            |
GROUP                  !                         |
ATOM C33  CTL2   -0.18 !                         |
ATOM H3X  HAL2    0.09 !                  H3X ---C33---H3Y
ATOM H3Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C34  CTL2   -0.18 !                         |
ATOM H4X  HAL2    0.09 !                  H4X ---C34---H4Y
ATOM H4Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C35  CTL2   -0.18 !                         |
ATOM H5X  HAL2    0.09 !                  H5X ---C35---H5Y
ATOM H5Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C36  CTL2   -0.18 !                         |
ATOM H6X  HAL2    0.09 !                  H6X ---C36---H6Y
ATOM H6Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C37  CTL2   -0.18 !                         |
ATOM H7X  HAL2    0.09 !                  H7X ---C37---H7Y
ATOM H7Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C38  CTL2   -0.18 !                         |
ATOM H8X  HAL2    0.09 !                  H8X ---C38---H8Y
ATOM H8Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C39  CTL2   -0.18 !                         |
ATOM H9X  HAL2    0.09 !                  H9X ---C39---H9Y
ATOM H9Y  HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C310 CTL2   -0.18 !                         |
ATOM H10X HAL2    0.09 !                  H10X---C310--H10Y
ATOM H10Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C311 CTL2   -0.18 !                         |
ATOM H11X HAL2    0.09 !                  H11X---C311--H11Y
ATOM H11Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C312 CTL2   -0.18 !                         |
ATOM H12X HAL2    0.09 !                  H12X---C312--H12Y
ATOM H12Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C313 CTL2   -0.18 !                         |
ATOM H13X HAL2    0.09 !                  H13X---C313--H13Y
ATOM H13Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C314 CTL2   -0.18 !                         |
ATOM H14X HAL2    0.09 !                  H14X---C314--H14Y
ATOM H14Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C315 CTL2   -0.18 !                         |
ATOM H15X HAL2    0.09 !                  H15X---C315--H15Y
ATOM H15Y HAL2    0.09 !                         |
GROUP                  !                         |
ATOM C316 CTL3   -0.27 !                         |
ATOM H16X HAL3    0.09 !                  H16X---C316--H16Y
ATOM H16Y HAL3    0.09 !                         |
ATOM H16Z HAL3    0.09 !                         H16Z
 
! Polar Head
BOND  N    HN1       N    HN2       N    HN3       N    C12
BOND  C12  H12A      C12  H12B      C12  C11
BOND  C11  H11A      C11  H11B      C11  O12
BOND  O12  P         P    O11       P    O13       P    O14
! Glycerol Backbone
BOND  C1   HA        C1    HB       C1   C2        C1   O11
BOND  C2   HS        C2    C3       C2   O21
BOND  C3   HX        C3    HY       C3   O31
! Chain from C2
BOND  O21  C21
BOND  C21  C22
DOUBLE  C21  O22
BOND  C22  H2R       C22  H2S       C22  C23
BOND  C23  H3R       C23  H3S       C23  C24
BOND  C24  H4R       C24  H4S       C24  C25
BOND  C25  H5R       C25  H5S       C25  C26
BOND  C26  H6R       C26  H6S       C26  C27
BOND  C27  H7R       C27  H7S       C27  C28
BOND  C28  H8R       C28  H8S       C28  C29
BOND  C29  H91       
DOUBLE  C29 C210
BOND  C210 H101      C210 C211
BOND  C211 H11R      C211 H11S      C211 C212
BOND  C212 H12R      C212 H12S      C212 C213
BOND  C213 H13R      C213 H13S      C213 C214
BOND  C214 H14R      C214 H14S      C214 C215
BOND  C215 H15R      C215 H15S      C215 C216
BOND  C216 H16R      C216 H16S      C216 C217
BOND  C217 H17R      C217 H17S      C217 C218
BOND  C218 H18R      C218 H18S      C218 H18T
! Chain From C3
BOND  O31  C31
BOND  C31  C32
DOUBLE  C31  O32
BOND  C32  H2X       C32  H2Y       C32  C33
BOND  C33  H3X       C33  H3Y       C33  C34
BOND  C34  H4X       C34  H4Y       C34  C35
BOND  C35  H5X       C35  H5Y       C35  C36
BOND  C36  H6X       C36  H6Y       C36  C37
BOND  C37  H7X       C37  H7Y       C37  C38
BOND  C38  H8X       C38  H8Y       C38  C39
BOND  C39  H9X       C39  H9Y       C39  C310
BOND  C310 H10X      C310 H10Y      C310 C311
BOND  C311 H11X      C311 H11Y      C311 C312
BOND  C312 H12X      C312 H12Y      C312 C313
BOND  C313 H13X      C313 H13Y      C313 C314
BOND  C314 H14X      C314 H14Y      C314 C315
BOND  C315 H15X      C315 H15Y      C315 C316
BOND  C316 H16X      C316 H16Y      C316 H16Z

IMPR C21 O21 C22 O22    C31 O31 C32 O32

!IC table from IC generate, geometry is guessed
IC HN1  C12  *N   HN2  1.0524  110.54  127.93  115.12   1.0338
IC HN1  C12  *N   HN3  1.0524  110.54 -112.33  100.76   1.0488
IC HN1  N    C12  C11  1.0524  110.54   70.07  107.99   1.5341
IC C11  N    *C12 H12A 1.5341  107.99 -122.80  109.40   1.1069
IC H12A N    *C12 H12B 1.1069  109.40 -119.69  107.75   1.1114
IC N    C12  C11  O12  1.5038  107.99   46.85  109.27   1.4315
IC O12  C12  *C11 H11A 1.4315  109.27 -121.18  109.30   1.1164
IC H11A C12  *C11 H11B 1.1164  109.30 -117.51  109.07   1.1179
IC C12  C11  O12  P    1.5341  109.27  178.59  119.49   1.5904
IC C11  O12  P    O11  1.4315  119.49  104.93  100.57   1.5835
IC O11  O12  *P   O13  1.5835  100.57 -114.66  107.37   1.4782
IC O11  O12  *P   O14  1.5835  100.57  115.52  107.48   1.4694
IC O12  P    O11  C1   1.5904  100.57  -68.41  122.45   1.4279
IC P    O11  C1   C2   1.5835  122.45  113.33  109.83   1.5458
IC C2   O11  *C1  HA   1.5458  109.83  118.28  108.95   1.1134
IC HA   O11  *C1  HB   1.1134  108.95  118.31  112.84   1.1153
IC O11  C1   C2   O21  1.4279  109.83 -169.38  109.43   1.4399
IC O21  C1   *C2  C3   1.4399  109.43 -120.76  111.51   1.5508
IC C3   C1   *C2  HS   1.5508  111.51 -116.85  107.06   1.1136
IC C1   C2   O21  C21  1.5458  109.43  123.06  117.42   1.3213
IC C2   O21  C21  C22  1.4399  117.42  163.64  109.74   1.5303
IC C22  O21  *C21 O22  1.5303  109.74 -176.86  126.01   1.2239
IC O21  C21  C22  C23  1.3213  109.74 -113.72  109.53   1.5428
IC C23  C21  *C22 H2R  1.5428  109.53  120.69  110.65   1.1107
IC H2R  C21  *C22 H2S  1.1107  110.65  118.78  108.83   1.1092
IC C1   C2   C3   O31  1.5458  111.51 -171.21  111.32   1.4465
IC O31  C2   *C3  HX   1.4465  111.32 -126.25  108.41   1.1159
IC HX   C2   *C3  HY   1.1159  108.41 -114.81  107.61   1.1132
IC C2   C3   O31  C31  1.5508  111.32 -117.52  117.59   1.3317
IC C3   O31  C31  C32  1.4465  117.59 -177.93  109.00   1.5333
IC C32  O31  *C31 O32  1.5333  109.00 -179.19  126.42   1.2107
IC O31  C31  C32  C33  1.3317  109.00 -176.00  111.40   1.5440
IC C33  C31  *C32 H2X  1.5440  111.40  120.79  108.80   1.1093
IC H2X  C31  *C32 H2Y  1.1093  108.80  118.57  108.70   1.1101
IC C21  C22  C23  C24  1.5303  109.53  168.08  112.83   1.5322
IC C24  C22  *C23 H3R  1.5322  112.83 -119.08  109.34   1.1146
IC H3R  C22  *C23 H3S  1.1146  109.34 -118.17  109.92   1.1133
IC C22  C23  C24  C25  1.5428  112.83  179.85  112.06   1.5333
IC C25  C23  *C24 H4R  1.5333  112.06  120.31  108.77   1.1150
IC H4R  C23  *C24 H4S  1.1150  108.77  117.76  110.16   1.1129
IC C23  C24  C25  C26  1.5322  112.06  172.89  112.33   1.5326
IC C26  C24  *C25 H5R  1.5326  112.33 -120.75  109.47   1.1135
IC H5R  C24  *C25 H5S  1.1135  109.47 -117.79  109.27   1.1131
IC C24  C25  C26  C27  1.5333  112.33  175.30  112.46   1.5342
IC C27  C25  *C26 H6R  1.5342  112.46  121.40  108.94   1.1138
IC H6R  C25  *C26 H6S  1.1138  108.94  117.47  109.32   1.1131
IC C25  C26  C27  C28  1.5326  112.46  176.92  112.22   1.5391
IC C28  C26  *C27 H7R  1.5391  112.22 -121.53  108.81   1.1141
IC H7R  C26  *C27 H7S  1.1141  108.81 -117.10  108.50   1.1141
IC C26  C27  C28  C29  1.5342  112.22  177.27  111.34   1.5073
IC C29  C27  *C28 H8R  1.5073  111.34  119.85  107.24   1.1140
IC H8R  C27  *C28 H8S  1.1140  107.24  115.81  109.06   1.1117
IC C27  C28  C29  C210 1.5391  111.34 -141.40  127.31   1.3462
IC C210 C28  *C29 H91  1.3462  127.31 -176.71  114.35   1.1001
IC C28  C29  C210 C211 1.5073  127.31    1.24  127.43   1.5089
IC C211 C29  *C21 H101 1.5089  127.43  179.21  118.33   1.1011
IC C29  C210 C211 C212 1.3462  127.43 -120.91  110.88   1.5393
IC C212 C210 *C21 H11R 1.5393  110.88  121.06  112.51   1.1124
IC H11R C210 *C21 H11S 1.1124  112.51  119.00  109.81   1.1127
IC C210 C211 C212 C213 1.5089  110.88 -176.36  112.76   1.5347
IC C213 C211 *C21 H12R 1.5347  112.76 -120.93  109.33   1.1142
IC H12R C211 *C21 H12S 1.1142  109.33 -118.17  109.94   1.1138
IC C211 C212 C213 C214 1.5393  112.76 -179.47  112.21   1.5338
IC C214 C212 *C21 H13R 1.5338  112.21  121.29  109.31   1.1130
IC H13R C212 *C21 H13S 1.1130  109.31  117.74  109.05   1.1131
IC C212 C213 C214 C215 1.5347  112.21 -178.99  112.92   1.5339
IC C215 C213 *C21 H14R 1.5339  112.92 -121.37  109.00   1.1134
IC H14R C213 *C21 H14S 1.1134  109.00 -117.34  109.08   1.1132
IC C213 C214 C215 C216 1.5338  112.92  179.95  112.20   1.5339
IC C216 C214 *C21 H15R 1.5339  112.20  121.17  109.14   1.1131
IC H15R C214 *C21 H15S 1.1131  109.14  117.63  109.22   1.1132
IC C214 C215 C216 C217 1.5339  112.20  179.53  112.96   1.5328
IC C217 C215 *C21 H16R 1.5328  112.96 -121.41  109.07   1.1135
IC H16R C215 *C21 H16S 1.1135  109.07 -117.43  109.05   1.1130
IC C215 C216 C217 C218 1.5339  112.96 -179.21  113.03   1.5305
IC C218 C216 *C21 H17R 1.5305  113.03  121.55  108.80   1.1140
IC H17R C216 *C21 H17S 1.1140  108.80  116.88  108.83   1.1142
IC C216 C217 C218 H18R 1.5328  113.03   60.41  110.37   1.1113
IC H18R C217 *C21 H18S 1.1113  110.37 -119.78  110.49   1.1115
IC H18R C217 *C21 H18T 1.1113  110.37  120.07  110.59   1.1111
IC C31  C32  C33  C34  1.5333  111.40  179.66  112.54   1.5345
IC C34  C32  *C33 H3X  1.5345  112.54 -121.73  109.66   1.1133
IC H3X  C32  *C33 H3Y  1.1133  109.66 -117.45  109.37   1.1151
IC C32  C33  C34  C35  1.5440  112.54  178.40  112.54   1.5346
IC C35  C33  *C34 H4X  1.5346  112.54  121.75  110.03   1.1131
IC H4X  C33  *C34 H4Y  1.1131  110.03  117.75  108.84   1.1139
IC C33  C34  C35  C36  1.5345  112.54 -175.14  112.09   1.5349
IC C36  C34  *C35 H5X  1.5349  112.09 -122.26  109.27   1.1127
IC H5X  C34  *C35 H5Y  1.1127  109.27 -117.42  109.08   1.1138
IC C34  C35  C36  C37  1.5346  112.09  174.19  113.84   1.5368
IC C37  C35  *C36 H6X  1.5368  113.84  122.38  109.13   1.1124
IC H6X  C35  *C36 H6Y  1.1124  109.13  117.02  108.50   1.1143
IC C35  C36  C37  C38  1.5349  113.84   65.26  113.87   1.5343
IC C38  C36  *C37 H7X  1.5343  113.87  120.83  108.55   1.1137
IC H7X  C36  *C37 H7Y  1.1137  108.55  116.91  109.10   1.1132
IC C36  C37  C38  C39  1.5368  113.87  178.14  112.45   1.5354
IC C39  C37  *C38 H8X  1.5354  112.45  121.43  109.97   1.1123
IC H8X  C37  *C38 H8Y  1.1123  109.97  117.71  108.91   1.1127
IC C37  C38  C39  C310 1.5343  112.45 -176.66  111.96   1.5320
IC C310 C38  *C39 H9X  1.5320  111.96  120.68  109.20   1.1133
IC H9X  C38  *C39 H9Y  1.1133  109.20  117.81  109.34   1.1127
IC C38  C39  C310 C311 1.5354  111.96  178.35  113.81   1.5336
IC C311 C39  *C31 H10X 1.5336  113.81 -120.14  108.22   1.1126
IC H10X C39  *C31 H10Y 1.1126  108.22 -117.07  109.45   1.1132
IC C39  C310 C311 C312 1.5320  113.81 -175.46  111.16   1.5334
IC C312 C310 *C31 H11X 1.5334  111.16  120.27  109.12   1.1138
IC H11X C310 *C31 H11Y 1.1138  109.12  118.20  110.02   1.1119
IC C310 C311 C312 C313 1.5336  111.16  173.60  113.47   1.5330
IC C313 C311 *C31 H12X 1.5330  113.47 -120.74  108.01   1.1140
IC H12X C311 *C31 H12Y 1.1140  108.01 -116.85  109.45   1.1130
IC C311 C312 C313 C314 1.5334  113.47 -174.75  111.86   1.5335
IC C314 C312 *C31 H13X 1.5335  111.86  120.28  108.66   1.1135
IC H13X C312 *C31 H13Y 1.1135  108.66  118.03  110.08   1.1125
IC C312 C313 C314 C315 1.5330  111.86  175.21  113.05   1.5325
IC C315 C313 *C31 H14X 1.5325  113.05 -120.81  108.37   1.1133
IC H14X C313 *C31 H14Y 1.1133  108.37 -117.18  109.40   1.1131
IC C313 C314 C315 C316 1.5335  113.05 -177.76  112.89   1.5300
IC C316 C314 *C31 H15X 1.5300  112.89  121.41  108.55   1.1149
IC H15X C314 *C31 H15Y 1.1149  108.55  117.05  109.21   1.1136
IC C314 C315 C316 H16X 1.5325  112.89   57.15  110.07   1.1113
IC H16X C315 *C31 H16Y 1.1113  110.07 -119.27  110.55   1.1106
IC H16X C315 *C31 H16Z 1.1113  110.07  120.81  110.70   1.1116

!The following two residues (PALM and PCGL) and the two subsequent
!patches (EST1 and EST2) are a modular way to create DPPC.  
!See the comments with EST1 and EST2 for more details. adm jr., Jul 99

RESI PALM        -1.00 ! Palmitate
                       ! based on methylsulfate

GROUP                               O1  O2 (-) 
ATOM C1   CL      0.62 !             \\ /
ATOM O1   OCL    -0.76 !              C1
ATOM O2   OCL    -0.76 !               |
                       !               |
ATOM C2   CTL2   -0.28 !          H2A-C2-H2B
ATOM H2A  HAL2    0.09 !               |
ATOM H2B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C3   CTL2   -0.18 !          H3A-C3-H3B
ATOM H3A  HAL2    0.09 !               |
ATOM H3B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C4   CTL2   -0.18 !          H4A-C4-H4B
ATOM H4A  HAL2    0.09 !               |
ATOM H4B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C5   CTL2   -0.18 !          H5A-C5-H5B
ATOM H5A  HAL2    0.09 !               |
ATOM H5B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C6   CTL2   -0.18 !          H6A-C6-H6B
ATOM H6A  HAL2    0.09 !               |
ATOM H6B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C7   CTL2   -0.18 !          H7A-C7-H7B
ATOM H7A  HAL2    0.09 !               |
ATOM H7B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C8   CTL2   -0.18 !          H8A-C8-H8B
ATOM H8A  HAL2    0.09 !               |
ATOM H8B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C9   CTL2   -0.18 !          H9A-C9-H9B
ATOM H9A  HAL2    0.09 !               |
ATOM H9B  HAL2    0.09 !               |
GROUP                  !               |
ATOM C10  CTL2   -0.18 !         H10A-C10-H10B
ATOM H10A HAL2    0.09 !               |
ATOM H10B HAL2    0.09 !               |
GROUP                  !               |
ATOM C11  CTL2   -0.18 !         H11A-C11-H11B
ATOM H11A HAL2    0.09 !               |
ATOM H11B HAL2    0.09 !               |
GROUP                  !               |
ATOM C12  CTL2   -0.18 !         H12A-C12-H12B
ATOM H12A HAL2    0.09 !               |
ATOM H12B HAL2    0.09 !               |
GROUP                  !               |
ATOM C13  CTL2   -0.18 !         H13A-C13-H13B
ATOM H13A HAL2    0.09 !               |
ATOM H13B HAL2    0.09 !               |
GROUP                  !               |
ATOM C14  CTL2   -0.18 !         H14A-C14-H14B
ATOM H14A HAL2    0.09 !               |
ATOM H14B HAL2    0.09 !               |
GROUP                  !               |
ATOM C15  CTL2   -0.18 !         H15A-C15-H15B
ATOM H15A HAL2    0.09 !               |
ATOM H15B HAL2    0.09 !               |
GROUP                  !               |
ATOM C16  CTL3   -0.27 !         H16A-C16-H16B
ATOM H16A HAL3    0.09 !               |
ATOM H16B HAL3    0.09 !             H16C
ATOM H16C HAL3    0.09 !

BOND  C1  O1  C1  O2
BOND  C1  C2  C2  H2A  C2  H2B
BOND  C2  C3  C3  H3A  C3  H3B
BOND  C3  C4  C4  H4A  C4  H4B
BOND  C4  C5  C5  H5A  C5  H5B
BOND  C5  C6  C6  H6A  C6  H6B
BOND  C6  C7  C7  H7A  C7  H7B
BOND  C7  C8  C8  H8A  C8  H8B
BOND  C8  C9  C9  H9A  C9  H9B
BOND  C9  C10 C10 H10A C10 H10B
BOND  C10 C11 C11 H11A C11 H11B
BOND  C11 C12 C12 H12A C12 H12B
BOND  C12 C13 C13 H13A C13 H13B
BOND  C13 C14 C14 H14A C14 H14B
BOND  C14 C15 C15 H15A C15 H15B
BOND  C15 C16 C16 H16A C16 H16B C16 H16C
IMPR C1 O1 C2 O2
ACCE  O1
ACCE  O2
!IC table insufficent to create cartesian coordinates
IC O1   C2   *C1  O2   0.0000    0.00  180.00    0.00   0.0000
IC O1   C1   C2   C3   0.0000    0.00  180.00    0.00   0.0000
IC C3   C1   *C2  H2A  0.0000    0.00  120.00    0.00   0.0000
IC H2A  C1   *C2  H2B  0.0000    0.00 -120.00    0.00   0.0000
IC C1   C2   C3   C4   0.0000    0.00  180.00    0.00   0.0000
IC C4   C2   *C3  H3A  0.0000    0.00  120.00    0.00   0.0000
IC H3A  C2   *C3  H3B  0.0000    0.00 -120.00    0.00   0.0000
IC C2   C3   C4   C5   0.0000    0.00  180.00    0.00   0.0000
IC C5   C3   *C4  H4A  0.0000    0.00  120.00    0.00   0.0000
IC H4A  C3   *C4  H4B  0.0000    0.00 -120.00    0.00   0.0000
IC C3   C4   C5   C6   0.0000    0.00  180.00    0.00   0.0000
IC C6   C4   *C5  H5A  0.0000    0.00  120.00    0.00   0.0000
IC H5A  C4   *C5  H5B  0.0000    0.00 -120.00    0.00   0.0000
IC C4   C5   C6   C7   0.0000    0.00  180.00    0.00   0.0000
IC C7   C5   *C6  H6A  0.0000    0.00  120.00    0.00   0.0000
IC H6A  C5   *C6  H6B  0.0000    0.00 -120.00    0.00   0.0000
IC C5   C6   C7   C8   0.0000    0.00  180.00    0.00   0.0000
IC C8   C6   *C7  H7A  0.0000    0.00  120.00    0.00   0.0000
IC H7A  C6   *C7  H7B  0.0000    0.00 -120.00    0.00   0.0000
IC C6   C7   C8   C9   0.0000    0.00  180.00    0.00   0.0000
IC C9   C7   *C8  H8A  0.0000    0.00  120.00    0.00   0.0000
IC H8A  C7   *C8  H8B  0.0000    0.00 -120.00    0.00   0.0000
IC C7   C8   C9   C10  0.0000    0.00  180.00    0.00   0.0000
IC C10  C8   *C9  H9A  0.0000    0.00  120.00    0.00   0.0000
IC H9A  C8   *C9  H9B  0.0000    0.00 -120.00    0.00   0.0000
IC C8   C9   C10  C11  0.0000    0.00  180.00    0.00   0.0000
IC C11  C9   *C10 H10A 0.0000    0.00  120.00    0.00   0.0000
IC H10A C9   *C10 H10B 0.0000    0.00 -120.00    0.00   0.0000
IC C9   C10  C11  C12  0.0000    0.00  180.00    0.00   0.0000
IC C12  C10  *C11 H11A 0.0000    0.00  120.00    0.00   0.0000
IC H11A C10  *C11 H11B 0.0000    0.00 -120.00    0.00   0.0000
IC C10  C11  C12  C13  0.0000    0.00  180.00    0.00   0.0000
IC C13  C11  *C12 H12A 0.0000    0.00  120.00    0.00   0.0000
IC H12A C11  *C12 H12B 0.0000    0.00 -120.00    0.00   0.0000
IC C11  C12  C13  C14  0.0000    0.00  180.00    0.00   0.0000
IC C14  C12  *C13 H13A 0.0000    0.00  120.00    0.00   0.0000
IC H13A C12  *C13 H13B 0.0000    0.00 -120.00    0.00   0.0000
IC C12  C13  C14  C15  0.0000    0.00  180.00    0.00   0.0000
IC C15  C13  *C14 H14A 0.0000    0.00  120.00    0.00   0.0000
IC H14A C13  *C14 H14B 0.0000    0.00 -120.00    0.00   0.0000
IC C13  C14  C15  C16  0.0000    0.00  180.00    0.00   0.0000
IC C16  C14  *C15 H15A 0.0000    0.00  120.00    0.00   0.0000
IC H15A C14  *C15 H15B 0.0000    0.00 -120.00    0.00   0.0000
IC C14  C15  C16  H16A 0.0000    0.00  180.00    0.00   0.0000
IC H16A C15  *C16 H16B 0.0000    0.00  120.00    0.00   0.0000
IC H16A C15  *C16 H16C 0.0000    0.00 -120.00    0.00   0.0000
  
RESI OLEO       -1.00 ! oleic acid; combine with PCGL for DOPC, S.Feller and adm jr.
                      !
GROUP                 !      O1  O2 (-)
ATOM C1   CL     0.62 !       \\ /
ATOM O1   OCL   -0.76 !        C1
ATOM O2   OCL   -0.76 !         |
ATOM C2   CTL2  -0.28 !         |    
ATOM H2A  HAL2   0.09 !   H2A---C2---H2B
ATOM H2B  HAL2   0.09 !         |
GROUP                 !
ATOM C3   CTL2  -0.18 !         |
ATOM H3A  HAL2   0.09 !   H3A---C3---H3B 
ATOM H3B  HAL2   0.09 !         |
GROUP                 !
ATOM C4   CTL2  -0.18 !         |
ATOM H4A  HAL2   0.09 !   H4A---C4---H4B
ATOM H4B  HAL2   0.09 !         |
GROUP                 !
ATOM C5   CTL2  -0.18 !         |
ATOM H5A  HAL2   0.09 !   H5A---C5---H5B
ATOM H5B  HAL2   0.09 !         |
GROUP                 !
ATOM C6   CTL2  -0.18 !         |
ATOM H6A  HAL2   0.09 !   H6A---C6---H6B
ATOM H6B  HAL2   0.09 !         |
GROUP                 !
ATOM C7   CTL2  -0.18 !         |
ATOM H7A  HAL2   0.09 !   H7A---C7---H7B
ATOM H7B  HAL2   0.09 !         |
GROUP                 !
ATOM C8   CTL2  -0.18 !         |
ATOM H8A  HAL2   0.09 !   H8A---C8---H8B
ATOM H8B  HAL2   0.09 !         |
GROUP                 !
ATOM C9   CEL1  -0.15 !         |
ATOM H9A  HEL1   0.15 !   H9A---C9 
GROUP                 !         ||
ATOM C10  CEL1  -0.15 !         ||
ATOM H10A HEL1   0.15 !  H10A---C10
GROUP                 !
ATOM C11  CTL2  -0.18 !         |
ATOM H11A HAL2   0.09 !  H11A---C11--H11B
ATOM H11B HAL2   0.09 !         |
GROUP                 !
ATOM C12  CTL2  -0.18 !         |
ATOM H12A HAL2   0.09 !  H12A---C12--H12B
ATOM H12B HAL2   0.09 !         |
GROUP                 !
ATOM C13  CTL2  -0.18 !         |
ATOM H13A HAL2   0.09 !  H13A---C13--H13B
ATOM H13B HAL2   0.09 !         |
GROUP                 !
ATOM C14  CTL2  -0.18 !         |
ATOM H14A HAL2   0.09 !  H14A---C14--H14B
ATOM H14B HAL2   0.09 !         |
GROUP                 !
ATOM C15  CTL2  -0.18 !         |
ATOM H15A HAL2   0.09 !  H15A---C15--H15B
ATOM H15B HAL2   0.09 !         |
GROUP
ATOM C16  CTL2  -0.18 !         |
ATOM H16A HAL2   0.09 !  H16A---C16--H16B
ATOM H16B HAL2   0.09 !         |
GROUP                 !
ATOM C17  CTL2  -0.18 !         |
ATOM H17A HAL2   0.09 !  H17A---C17--H17B
ATOM H17B HAL2   0.09 !         |
GROUP                 !
ATOM C18  CTL3  -0.27 !         |
ATOM H18A HAL3   0.09 !  H18A---C18--H18B
ATOM H18B HAL3   0.09 !         |
ATOM H18C HAL3   0.09 !         H18C
! bonding
BOND  C1  O1     C1  C2
BOND  C2  C3     C2  H2A     C2  H2B
BOND  C3  C4     C3  H3A     C3  H3B
BOND  C4  C5     C4  H4A     C4  H4B
BOND  C5  C6     C5  H5A     C5  H5B
BOND  C6  C7     C6  H6A     C6  H6B
BOND  C7  C8     C7  H7A     C7  H7B
BOND  C8  C9     C8  H8A     C8  H8B
BOND  C9  C10    C9  H9A  
BOND  C10 C11    C10 H10A 
BOND  C11 C12    C11 H11A    C11 H11B
BOND  C12 C13    C12 H12A    C12 H12B
BOND  C13 C14    C13 H13A    C13 H13B
BOND  C14 C15    C14 H14A    C14 H14B
BOND  C15 C16    C15 H15A    C15 H15B
BOND  C16 C17    C16 H16A    C16 H16B
BOND  C17 C18    C17 H17A    C17 H17B
BOND  C18 H18C   C18 H18A    C18 H18B
! chain torsions
IC       O1    C1   C2   C3    0.0  0.0  180.0  0.0  0.0
IC       C1    C2   C3   C4    0.0  0.0  180.0  0.0  0.0
IC       C2    C3   C4   C5    0.0  0.0  180.0  0.0  0.0
IC       C3    C4   C5   C6    0.0  0.0  180.0  0.0  0.0
IC       C4    C5   C6   C7    0.0  0.0  180.0  0.0  0.0
IC       C5    C6   C7   C8    0.0  0.0  180.0  0.0  0.0
IC       C6    C7   C8   C9    0.0  0.0  180.0  0.0  0.0
IC       C7    C8   C9   C10   0.0  0.0  180.0  0.0  0.0
IC       C8    C9   C10  C11   0.0  0.0    0.0  0.0  0.0
IC       C9    C10  C11  C12   0.0  0.0  180.0  0.0  0.0
IC       C10   C11  C12  C13   0.0  0.0  180.0  0.0  0.0
IC       C11   C12  C13  C14   0.0  0.0  180.0  0.0  0.0
IC       C12   C13  C14  C15   0.0  0.0  180.0  0.0  0.0
IC       C13   C14  C15  C16   0.0  0.0  180.0  0.0  0.0
IC       C14   C15  C16  C17   0.0  0.0  180.0  0.0  0.0
IC       C15   C16  C17  C18   0.0  0.0  180.0  0.0  0.0
! impropers (from toplip.rtf ...)
IC H2A  C1  *C2  C3    0.0000  0.00   120.00  0.00  0.0000
IC H2B  C1  *C2  C3    0.0000  0.00  -120.00  0.00  0.0000
IC H3A  C2  *C3  C4    0.0000  0.00   120.00  0.00  0.0000
IC H3B  C2  *C3  C4    0.0000  0.00  -120.00  0.00  0.0000
IC H4A  C3  *C4  C5    0.0000  0.00   120.00  0.00  0.0000
IC H4B  C3  *C4  C5    0.0000  0.00  -120.00  0.00  0.0000
IC H5A  C4  *C5  C6    0.0000  0.00   120.00  0.00  0.0000
IC H5B  C4  *C5  C6    0.0000  0.00  -120.00  0.00  0.0000
IC H6A  C5  *C6  C7    0.0000  0.00   120.00  0.00  0.0000
IC H6B  C5  *C6  C7    0.0000  0.00  -120.00  0.00  0.0000
IC H7A  C6  *C7  C8    0.0000  0.00   120.00  0.00  0.0000
IC H7B  C6  *C7  C8    0.0000  0.00  -120.00  0.00  0.0000
IC H8A  C7  *C8  C9    0.0000  0.00   120.00  0.00  0.0000
IC H8B  C7  *C8  C9    0.0000  0.00  -120.00  0.00  0.0000
IC H9A  C8  *C9  C10   0.0000  0.00   180.00  0.00  0.0000
IC H10A C9  *C10 C11   0.0000  0.00   180.00  0.00  0.0000
IC H11A C10 *C11 C12   0.0000  0.00   120.00  0.00  0.0000
IC H11B C10 *C11 C12   0.0000  0.00  -120.00  0.00  0.0000
IC H12A C11 *C12 C13   0.0000  0.00   120.00  0.00  0.0000
IC H12B C11 *C12 C13   0.0000  0.00  -120.00  0.00  0.0000
IC H13A C12 *C13 C14   0.0000  0.00   120.00  0.00  0.0000
IC H13B C12 *C13 C14   0.0000  0.00  -120.00  0.00  0.0000
IC H14A C13 *C14 C15   0.0000  0.00   120.00  0.00  0.0000
IC H14B C13 *C14 C15   0.0000  0.00  -120.00  0.00  0.0000
IC H15A C14 *C15 C16   0.0000  0.00   120.00  0.00  0.0000
IC H15B C14 *C15 C16   0.0000  0.00  -120.00  0.00  0.0000
IC H16A C15 *C16 C17   0.0000  0.00   120.00  0.00  0.0000
IC H16B C15 *C16 C17   0.0000  0.00  -120.00  0.00  0.0000
IC H17A C16 *C17 C18   0.0000  0.00   120.00  0.00  0.0000
IC H17B C16 *C17 C18   0.0000  0.00  -120.00  0.00  0.0000
IC C16  C17  C18 H18A  0.0000  0.00   180.00  0.00  0.0000
IC H18A C17 *C18 H18B  0.0000  0.00   120.00  0.00  0.0000
IC H18A C17 *C18 H18C  0.0000  0.00  -120.00  0.00  0.0000


RESI DHA        -1.00 ! docosahexaenoic acid; combine with PCGL
                      ! and STEA to creat SDPC as follows
!read sequence card
!* modular generate of SDPC
!*
!3
!STEA PCGL DHA
!GENERATE L001 FIRST none LAST none SETUP WARN
!patch in the connectivity
!
!patch est1 L001 2 L001 1
!patch est2 L001 2 L001 3
!

ATOM C1   CL     0.62 !      O1  O2 (-) 
ATOM O1   OCL   -0.76 !       \\ /
ATOM O2   OCL   -0.76 !        C1
ATOM C2   CTL2  -0.28 !         |
ATOM H2A  HAL2   0.09 !   H2A---C2---H2B
ATOM H2B  HAL2   0.09 !         |
GROUP                 !
ATOM C3   CTL2  -0.18 !         |
ATOM H3A  HAL2   0.09 !   H3A---C3---H3B
ATOM H3B  HAL2   0.09 !         |
GROUP                 !
ATOM C4   CEL1  -0.15 !         |
ATOM H4   HEL1   0.15 !    H4---C4
GROUP                 !         ||
ATOM C5   CEL1  -0.15 !         ||
ATOM H5   HEL1   0.15 !    H5---C5
GROUP                 !         |
ATOM C6   CTL2  -0.18 !         |
ATOM H6A  HAL2   0.09 !   H6A---C6---H6B
ATOM H6B  HAL2   0.09 !         |
GROUP                 !
ATOM C7   CEL1  -0.15 !         |
ATOM H7   HEL1   0.15 !    H7---C7
GROUP                 !         ||
ATOM C8   CEL1  -0.15 !         ||
ATOM H8   HEL1   0.15 !    H8---C8
GROUP                 !         |
ATOM C9   CTL2  -0.18 !         |
ATOM H9A  HAL2   0.09 !   H9A---C9---H9B
ATOM H9B  HAL2   0.09 !         |
GROUP                 !
ATOM C10  CEL1  -0.15 !         |
ATOM H10  HEL1   0.15 !   H10---C10
GROUP                 !         ||
ATOM C11  CEL1  -0.15 !         ||
ATOM H11  HEL1   0.15 !   H11---C11
GROUP                 !         |
ATOM C12  CTL2  -0.18 !         |
ATOM H12A HAL2   0.09 !  H12A---C12--H12B
ATOM H12B HAL2   0.09 !         |
GROUP                 !
ATOM C13  CEL1  -0.15 !         |
ATOM H13  HEL1   0.15 !   H13---C13
GROUP                 !         ||
ATOM C14  CEL1  -0.15 !         ||
ATOM H14  HEL1   0.15 !   H14---C14
GROUP                 !         |
ATOM C15  CTL2  -0.18 !         |
ATOM H15A HAL2   0.09 !  H15A---C15--H15B
ATOM H15B HAL2   0.09 !         |
GROUP                 !
ATOM C16  CEL1  -0.15 !         |
ATOM H16  HEL1   0.15 !   H16---C16
GROUP                 !         ||
ATOM C17  CEL1  -0.15 !         ||
ATOM H17  HEL1   0.15 !   H17---C17
GROUP                 !         |
ATOM C18  CTL2  -0.18 !         |
ATOM H18A HAL2   0.09 !  H18A---C18--H18B
ATOM H18B HAL2   0.09 !         |
GROUP                 !
ATOM C19  CEL1  -0.15 !         |
ATOM H19  HEL1   0.15 !   H19---C19
GROUP                 !         ||
ATOM C20  CEL1  -0.15 !         ||
ATOM H20  HEL1   0.15 !   H20---C20
GROUP                 !         |
ATOM C21  CTL2  -0.18 !         |
ATOM H21A HAL2   0.09 !  H21A---C21--H21B
ATOM H21B HAL2   0.09 !         |
GROUP                 !         |
ATOM C22  CTL3  -0.27 !         |
ATOM H22A HAL3   0.09 !  H22A---C22--H22B
ATOM H22B HAL3   0.09 !         |
ATOM H22C HAL3   0.09 !         H22C
! bonding
BOND  C1  O1     C1  C2
BOND  C2  C3     C2  H2A     C2  H2B
BOND  C3  C4     C3  H3A     C3  H3B
BOND  C4  C5     C4  H4
BOND  C5  C6     C5  H5
BOND  C6  C7     C6  H6A     C6  H6B
BOND  C7  C8     C7  H7
BOND  C8  C9     C8  H8
BOND  C9  C10    C9  H9A     C9  H9B
BOND  C10 C11    C10 H10
BOND  C11 C12    C11 H11
BOND  C12 C13    C12 H12A    C12 H12B
BOND  C13 C14    C13 H13
BOND  C14 C15    C14 H14
BOND  C15 C16    C15 H15A    C15 H15B
BOND  C16 C17    C16 H16
BOND  C17 C18    C17 H17
BOND  C18 C19    C18 H18A    C18 H18B
BOND  C19 C20    C19 H19
BOND  C20 C21    C20 H20
BOND  C21 C22    C21 H21A    C21 H21B
BOND  C22 H22C   C22 H22A    C22 H22B
! chain torsions, doubles in cis, singles in trans
IC       O1    C1   C2   C3    0.0  0.0  180.0  0.0  0.0
IC       C1    C2   C3   C4    0.0  0.0  180.0  0.0  0.0
IC       C2    C3   C4   C5    0.0  0.0  180.0  0.0  0.0
IC       C3    C4   C5   C6    0.0  0.0    0.0  0.0  0.0
IC       C4    C5   C6   C7    0.0  0.0  180.0  0.0  0.0
IC       C5    C6   C7   C8    0.0  0.0  180.0  0.0  0.0
IC       C6    C7   C8   C9    0.0  0.0    0.0  0.0  0.0
IC       C7    C8   C9   C10   0.0  0.0  180.0  0.0  0.0
IC       C8    C9   C10  C11   0.0  0.0  180.0  0.0  0.0
IC       C9    C10  C11  C12   0.0  0.0    0.0  0.0  0.0
IC       C10   C11  C12  C13   0.0  0.0  180.0  0.0  0.0
IC       C11   C12  C13  C14   0.0  0.0  180.0  0.0  0.0
IC       C12   C13  C14  C15   0.0  0.0    0.0  0.0  0.0
IC       C13   C14  C15  C16   0.0  0.0  180.0  0.0  0.0
IC       C14   C15  C16  C17   0.0  0.0  180.0  0.0  0.0
IC       C15   C16  C17  C18   0.0  0.0    0.0  0.0  0.0
IC       C16   C17  C18  C19   0.0  0.0  180.0  0.0  0.0
IC       C17   C18  C19  C20   0.0  0.0  180.0  0.0  0.0
IC       C18   C19  C20  C21   0.0  0.0    0.0  0.0  0.0
IC       C19   C20  C21  C22   0.0  0.0  180.0  0.0  0.0
IC       C3    C4   C5   H5    0.0  0.0  180.0  0.0  0.0
IC       C6    C5   C4   H4    0.0  0.0  180.0  0.0  0.0
IC       C6    C7   C8   H8    0.0  0.0  180.0  0.0  0.0
IC       C9    C8   C7   H7    0.0  0.0  180.0  0.0  0.0
IC       C9    C10  C11  H11   0.0  0.0  180.0  0.0  0.0
IC       C12   C11  C10  H10   0.0  0.0  180.0  0.0  0.0
IC       C12   C13  C14  H14   0.0  0.0  180.0  0.0  0.0
IC       C15   C14  C13  H13   0.0  0.0  180.0  0.0  0.0
IC       C15   C16  C17  H17   0.0  0.0  180.0  0.0  0.0
IC       C18   C17  C16  H16   0.0  0.0  180.0  0.0  0.0
IC       C18   C19  C20  H20   0.0  0.0  180.0  0.0  0.0
IC       C21   C20  C19  H19   0.0  0.0  180.0  0.0  0.0
! impropers 
IC H2A  C1  *C2  C3    0.0000  0.00   120.00  0.00  0.0000
IC H2B  C1  *C2  C3    0.0000  0.00  -120.00  0.00  0.0000
IC H3A  C2  *C3  C4    0.0000  0.00   120.00  0.00  0.0000
IC H3B  C2  *C3  C4    0.0000  0.00  -120.00  0.00  0.0000
IC H6A  C5  *C6  C7    0.0000  0.00   120.00  0.00  0.0000
IC H6B  C5  *C6  C7    0.0000  0.00  -120.00  0.00  0.0000
IC H9A  C8  *C9  C10   0.0000  0.00   120.00  0.00  0.0000
IC H9B  C8  *C9  C10   0.0000  0.00  -120.00  0.00  0.0000
IC H12A C11 *C12 C13   0.0000  0.00   120.00  0.00  0.0000
IC H12B C11 *C12 C13   0.0000  0.00  -120.00  0.00  0.0000
IC H15A C14 *C15 C16   0.0000  0.00   120.00  0.00  0.0000
IC H15B C14 *C15 C16   0.0000  0.00  -120.00  0.00  0.0000
IC H18A C17 *C18 C19   0.0000  0.00   120.00  0.00  0.0000
IC H18B C17 *C18 C19   0.0000  0.00  -120.00  0.00  0.0000
IC H21A C20 *C21 C22   0.0000  0.00   120.00  0.00  0.0000
IC H21B C20 *C21 C22   0.0000  0.00  -120.00  0.00  0.0000
IC C20  C21  C22 H22A  0.0000  0.00   180.00  0.00  0.0000
IC H22A C21 *C22 H22B  0.0000  0.00   120.00  0.00  0.0000
IC H22A C21 *C22 H22C  0.0000  0.00  -120.00  0.00  0.0000 

RESI STEA       -1.00 ! stearoyl acid chain; combine with PCGL for DSPC

ATOM C1   CL     0.62 !      O1  O2 (-)
ATOM O1   OCL   -0.76 !       \\ /
ATOM O2   OCL   -0.76 !        C1
ATOM C2   CTL2  -0.28 !         |
ATOM H2A  HAL2   0.09 !   H2A---C2---H2B
ATOM H2B  HAL2   0.09 !         |
GROUP                 !
ATOM C3   CTL2  -0.18 !         |
ATOM H3A  HAL2   0.09 !   H3A---C3---H3B
ATOM H3B  HAL2   0.09 !         |
GROUP                 !
ATOM C4   CTL2  -0.18 !         |
ATOM H4A  HAL2   0.09 !   H4A---C4---H4B
ATOM H4B  HAL2   0.09 !         |
GROUP                 !
ATOM C5   CTL2  -0.18 !         |
ATOM H5A  HAL2   0.09 !   H5A---C5---H5B
ATOM H5B  HAL2   0.09 !         |
GROUP                 !
ATOM C6   CTL2  -0.18 !         |
ATOM H6A  HAL2   0.09 !   H6A---C6---H6B
ATOM H6B  HAL2   0.09 !         |
GROUP                 !
ATOM C7   CTL2  -0.18 !         |
ATOM H7A  HAL2   0.09 !   H7A---C7---H7B
ATOM H7B  HAL2   0.09 !         |
GROUP                 !
ATOM C8   CTL2  -0.18 !         |
ATOM H8A  HAL2   0.09 !   H8A---C8---H8B
ATOM H8B  HAL2   0.09 !         |
GROUP                 !
ATOM C9   CTL2  -0.18 !         |
ATOM H9A  HAL2   0.09 !   H9A---C9---H9B
ATOM H9B  HAL2   0.09 !         |
GROUP                 !
ATOM C10  CTL2  -0.18 !         |
ATOM H10A HAL2   0.09 !  H10A---C10--H10B
ATOM H10B HAL2   0.09 !         |
GROUP                 !
ATOM C11  CTL2  -0.18 !         |
ATOM H11A HAL2   0.09 !  H11A---C11--H11B
ATOM H11B HAL2   0.09 !
GROUP                 !
ATOM C12  CTL2  -0.18 !         |
ATOM H12A HAL2   0.09 !  H12A---C12--H12B
ATOM H12B HAL2   0.09 !         |
GROUP                 !
ATOM C13  CTL2  -0.18 !         |
ATOM H13A HAL2   0.09 !  H13A---C13--H13B
ATOM H13B HAL2   0.09 !         |
GROUP                 !
ATOM C14  CTL2  -0.18 !         |
ATOM H14A HAL2   0.09 !  H14A---C14--H14B
ATOM H14B HAL2   0.09 !         |
GROUP                 !
ATOM C15  CTL2  -0.18 !         |
ATOM H15A HAL2   0.09 !  H15A---C15--H15B
ATOM H15B HAL2   0.09 !         |
GROUP                 !
ATOM C16  CTL2  -0.18 !         |
ATOM H16A HAL2   0.09 !  H16A---C16--H16B
ATOM H16B HAL2   0.09 !         |
GROUP
ATOM C17  CTL2  -0.18 !         |
ATOM H17A HAL2   0.09 !  H17A---C17--H17B
ATOM H17B HAL2   0.09 !         |
GROUP
ATOM C18  CTL3  -0.27 !         |
ATOM H18A HAL3   0.09 !  H18A---C18--H18B
ATOM H18B HAL3   0.09 !         |
ATOM H18C HAL3   0.09 !         H18C
! bonding
BOND  C1  O1     C1  C2
BOND  C2  C3     C2  H2A     C2  H2B
BOND  C3  C4     C3  H3A     C3  H3B
BOND  C4  C5     C4  H4A     C4  H4B
BOND  C5  C6     C5  H5A     C5  H5B
BOND  C6  C7     C6  H6A     C6  H6B
BOND  C7  C8     C7  H7A     C7  H7B
BOND  C8  C9     C8  H8A     C8  H8B
BOND  C9  C10    C9  H9A     C9  H9B
BOND  C10 C11    C10 H10A    C10 H10B
BOND  C11 C12    C11 H11A    C11 H11B
BOND  C12 C13    C12 H12A    C12 H12B
BOND  C13 C14    C13 H13A    C13 H13B
BOND  C14 C15    C14 H14A    C14 H14B
BOND  C15 C16    C15 H15A    C15 H15B
BOND  C16 C17    C16 H16A    C16 H16B
BOND  C17 C18    C17 H17A    C17 H17B
BOND  C18 H18C   C18 H18A    C18 H18B
! chain torsions
IC       O1    C1   C2   C3    0.0  0.0  180.0  0.0  0.0
IC       C1    C2   C3   C4    0.0  0.0  180.0  0.0  0.0
IC       C2    C3   C4   C5    0.0  0.0  180.0  0.0  0.0
IC       C3    C4   C5   C6    0.0  0.0  180.0  0.0  0.0
IC       C4    C5   C6   C7    0.0  0.0  180.0  0.0  0.0
IC       C5    C6   C7   C8    0.0  0.0  180.0  0.0  0.0
IC       C6    C7   C8   C9    0.0  0.0  180.0  0.0  0.0
IC       C7    C8   C9   C10   0.0  0.0  180.0  0.0  0.0
IC       C8    C9   C10  C11   0.0  0.0  180.0  0.0  0.0
IC       C9    C10  C11  C12   0.0  0.0  180.0  0.0  0.0
IC       C10   C11  C12  C13   0.0  0.0  180.0  0.0  0.0
IC       C11   C12  C13  C14   0.0  0.0  180.0  0.0  0.0
IC       C12   C13  C14  C15   0.0  0.0  180.0  0.0  0.0
IC       C13   C14  C15  C16   0.0  0.0  180.0  0.0  0.0
IC       C14   C15  C16  C17   0.0  0.0  180.0  0.0  0.0
IC       C15   C16  C17  C18   0.0  0.0  180.0  0.0  0.0
! impropers
IC H2A  C1  *C2  C3    0.0000  0.00   120.00  0.00  0.0000
IC H2B  C1  *C2  C3    0.0000  0.00  -120.00  0.00  0.0000
IC H3A  C2  *C3  C4    0.0000  0.00   120.00  0.00  0.0000
IC H3B  C2  *C3  C4    0.0000  0.00  -120.00  0.00  0.0000
IC H4A  C3  *C4  C5    0.0000  0.00   120.00  0.00  0.0000
IC H4B  C3  *C4  C5    0.0000  0.00  -120.00  0.00  0.0000
IC H5A  C4  *C5  C6    0.0000  0.00   120.00  0.00  0.0000
IC H5B  C4  *C5  C6    0.0000  0.00  -120.00  0.00  0.0000
IC H6A  C5  *C6  C7    0.0000  0.00   120.00  0.00  0.0000
IC H6B  C5  *C6  C7    0.0000  0.00  -120.00  0.00  0.0000
IC H7A  C6  *C7  C8    0.0000  0.00   120.00  0.00  0.0000
IC H7B  C6  *C7  C8    0.0000  0.00  -120.00  0.00  0.0000
IC H8A  C7  *C8  C9    0.0000  0.00   120.00  0.00  0.0000
IC H8B  C7  *C8  C9    0.0000  0.00  -120.00  0.00  0.0000
IC H9A  C8  *C9  C10   0.0000  0.00   120.00  0.00  0.0000
IC H9B  C8  *C9  C10   0.0000  0.00  -120.00  0.00  0.0000
IC H10A C9  *C10 C11   0.0000  0.00   120.00  0.00  0.0000
IC H10B C9  *C10 C11   0.0000  0.00  -120.00  0.00  0.0000
IC H11A C10 *C11 C12   0.0000  0.00   120.00  0.00  0.0000
IC H11B C10 *C11 C12   0.0000  0.00  -120.00  0.00  0.0000
IC H12A C11 *C12 C13   0.0000  0.00   120.00  0.00  0.0000
IC H12B C11 *C12 C13   0.0000  0.00  -120.00  0.00  0.0000
IC H13A C12 *C13 C14   0.0000  0.00   120.00  0.00  0.0000
IC H13B C12 *C13 C14   0.0000  0.00  -120.00  0.00  0.0000
IC H14A C13 *C14 C15   0.0000  0.00   120.00  0.00  0.0000
IC H14B C13 *C14 C15   0.0000  0.00  -120.00  0.00  0.0000
IC H15A C14 *C15 C16   0.0000  0.00   120.00  0.00  0.0000
IC H15B C14 *C15 C16   0.0000  0.00  -120.00  0.00  0.0000
IC H16A C15 *C16 C17   0.0000  0.00   120.00  0.00  0.0000
IC H16B C15 *C16 C17   0.0000  0.00  -120.00  0.00  0.0000
IC H17A C16 *C17 C18   0.0000  0.00   120.00  0.00  0.0000
IC H17B C16 *C17 C18   0.0000  0.00  -120.00  0.00  0.0000
IC C16  C17  C18 H18A  0.0000  0.00   180.00  0.00  0.0000
IC H18A C17 *C18 H18B  0.0000  0.00   120.00  0.00  0.0000
IC H18A C17 *C18 H18C  0.0000  0.00  -120.00  0.00  0.0000


RESI PCGL         0.00 ! glycerolphosphorylcholine
                       ! nomenclature for creation of DPPC
GROUP                  ! from PALM and PCGL via patches EST1 and EST2
ATOM N    NTL    -0.60 !
ATOM C5   CTL2   -0.10 !             |
ATOM C6   CTL5   -0.35 !           -C7-
ATOM C7   CTL5   -0.35 !             |
ATOM C8   CTL5   -0.35 !        |    |   |
ATOM H5A  HL      0.25 !       -C6---N---C8-     (+)
ATOM H5B  HL      0.25 !        |    |   |
ATOM H6A  HL      0.25 !             |
ATOM H6B  HL      0.25 !           -C5-
ATOM H6C  HL      0.25 !             |
ATOM H7A  HL      0.25 !             |
ATOM H7B  HL      0.25 !             |
ATOM H7C  HL      0.25 !             |
ATOM H8A  HL      0.25 !             |
ATOM H8B  HL      0.25 !             |
ATOM H8C  HL      0.25 !             |
GROUP                  !             |
ATOM C4   CTL2   -0.08 !             |
ATOM H4A  HAL2    0.09 !       H4A---C4---H4B
ATOM H4B  HAL2    0.09 !             |
ATOM P    PL      1.50 !    (-) OP3  OP2
ATOM OP3  O2L    -0.78 !          \ /
ATOM OP4  O2L    -0.78 !           P (+)
ATOM OP1  OSL    -0.57 !          / \
ATOM OP2  OSL    -0.57 !    (-) OP4  OP1
ATOM C3   CTL2   -0.08 !             |
ATOM H3A  HAL2    0.09 !        H3A-C3-H3B
ATOM H3B  HAL2    0.09 !             |
GROUP                  !             | 
ATOM C2   CTL1    0.14 !             |
ATOM H2A  HAL1    0.09 !        H2A-C2-O2-H2
ATOM O2   OHL    -0.66 !             |
ATOM H2   HOL     0.43 !             |       
GROUP                  !             |  
ATOM C1   CTL2    0.05 !             |
ATOM H1A  HAL2    0.09 !        H1A-C1-O1-H1
ATOM H1B  HAL2    0.09 !             |
ATOM O1   OHL    -0.66 !             H1B
ATOM H1   HOL     0.43 !
BOND N   C5   N   C6    N   C7    N   C8
BOND C5  C4   C4  OP2   OP2 P     P   OP1
BOND P   OP3  P   OP4
BOND OP1 C3   C3  C2    C2  C1
BOND C2  O2   C1  O1
BOND O1  H1   O2  H2
BOND C1  H1A  C1  H1B
BOND C2  H2A
BOND C3  H3A  C3  H3B
BOND C4  H4A  C4  H4B
BOND C5  H5A  C5  H5B
BOND C6  H6A  C6  H6B  C6  H6C
BOND C7  H7A  C7  H7B  C7  H7C
BOND C8  H8A  C8  H8B  C8  H8C
!IC table insufficent to create cartesian coordinates
IC C6   C5   *N   C7   0.0000    0.00  120.00    0.00   0.0000
IC C6   C5   *N   C8   0.0000    0.00 -120.00    0.00   0.0000
IC C6   N    C5   C4   0.0000    0.00  180.00    0.00   0.0000
IC C4   N    *C5  H5A  0.0000    0.00  120.00    0.00   0.0000
IC C4   N    *C5  H5B  0.0000    0.00 -120.00    0.00   0.0000
IC C5   N    C6   H6A  0.0000    0.00  180.00    0.00   0.0000
IC H6A  N    *C6  H6B  0.0000    0.00  120.00    0.00   0.0000
IC H6A  N    *C6  H6C  0.0000    0.00 -120.00    0.00   0.0000
IC C5   N    C7   H7A  0.0000    0.00  180.00    0.00   0.0000
IC H7A  N    *C7  H7B  0.0000    0.00  120.00    0.00   0.0000
IC H7A  N    *C7  H7C  0.0000    0.00 -120.00    0.00   0.0000
IC C5   N    C8   H8A  0.0000    0.00  180.00    0.00   0.0000
IC H8A  N    *C8  H8B  0.0000    0.00  120.00    0.00   0.0000
IC H8A  N    *C8  H8C  0.0000    0.00 -120.00    0.00   0.0000
IC N    C5   C4   OP2  0.0000    0.00  180.00    0.00   0.0000
IC OP2  C5   *C4  H4A  0.0000    0.00  120.00    0.00   0.0000
IC OP2  C5   *C4  H4B  0.0000    0.00 -120.00    0.00   0.0000
IC C5   C4   OP2  P    0.0000    0.00  180.00    0.00   0.0000
IC C4   OP2  P    OP1  0.0000    0.00  180.00    0.00   0.0000
IC OP1  OP2  *P   OP3  0.0000    0.00  120.00    0.00   0.0000
IC OP1  OP2  *P   OP4  0.0000    0.00 -120.00    0.00   0.0000
IC OP2  P    OP1  C3   0.0000    0.00  180.00    0.00   0.0000
IC P    OP1  C3   C2   0.0000    0.00  180.00    0.00   0.0000
IC C2   OP1  *C3  H3A  0.0000    0.00  120.00    0.00   0.0000
IC C2   OP1  *C3  H3B  0.0000    0.00 -120.00    0.00   0.0000
IC OP1  C3   C2   C1   0.0000    0.00  180.00    0.00   0.0000
IC C1   C3   *C2  O2   0.0000    0.00  120.00    0.00   0.0000
IC C1   C3   *C2  H2A  0.0000    0.00 -120.00    0.00   0.0000
IC C3   C2   O2   H2   0.0000    0.00  180.00    0.00   0.0000
IC C3   C2   C1   O1   0.0000    0.00  180.00    0.00   0.0000
IC O1   C2   *C1  H1A  0.0000    0.00  120.00    0.00   0.0000
IC O1   C2   *C1  H1B  0.0000    0.00 -120.00    0.00   0.0000
IC C2   C1   O1   H1   0.0000    0.00  180.00    0.00   0.0000

PRES EST1        0.00 !patch to link O1 of PCGL to C1 of PALM
! residue 1 is PCGL, residue 2 is PALM
DELETE ATOM 1H1
DELETE ATOM 2O2
ATOM 1C1  CTL2  -0.05 !     1H1A--1C1--1H1B
ATOM 1H1A HAL2   0.09 !            |
ATOM 1H1B HAL2   0.09 !            |   
ATOM 1O1  OSL   -0.34 !      2O1  1O1
ATOM 2C1  CL     0.63 !       \\ /    
ATOM 2O1  OBL   -0.52 !        2C1
ATOM 2C2  CTL2  -0.08 !         |     
ATOM 2H2A HAL2   0.09 !  2H2A--2C2--2H2B
ATOM 2H2B HAL2   0.09 !         |
BOND 1O1  2C1
IMPR 2C1  1O1  2C2  2O1

PRES EST2        0.00 !patch to link O2 of PCGL to C1 of PALM
! residue 1 is PCGL, residue 2 is PALM
DELETE ATOM 1H2
DELETE ATOM 2O2
GROUP
ATOM 1C2  CTL1   0.04 !     1H2A--1C2--
ATOM 1H2A HAL1   0.09 !            |
ATOM 1O2  OSL   -0.34 !      2O1  1O2
ATOM 2C1  CL     0.63 !       \\ /
ATOM 2O1  OBL   -0.52 !        2C1
ATOM 2C2  CTL2  -0.08 !         |
ATOM 2H2A HAL2   0.09 !  2H2A--2C2--2H2B
ATOM 2H2B HAL2   0.09 !         |
BOND 1O2  2C1
IMPR 2C1  1O2  2C2  2O1

END

